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PUBCHEM-ZINC03143725

 MMsINC code: MMs03000952
Type: Neutral
Formula: C27H21N5O5
SMILES:   Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1n(ccc1)-c1ccc([N
+](=O)[O-])cc1
InChI:   InChI=1/C27H21N5O5/c33-25-11-5-4-9-20(25)17-24(29-26(34)19-7-2-1-3-8-19)27(35)30-28-18-23-10-6-16-31(23)21-12-14-22(15-13-21)32(36)37/h1-18,33H,(H,29,34)(H,30,35)/b24-17+,28-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.495 g/mol  logS: -6.79228  SlogP: 4.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20805  Sterimol/B1: 2.78409  Sterimol/B2: 6.02716  Sterimol/B3: 6.60163
  Sterimol/B4: 10.6641  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 796.332  Positive charged surface: 389.589  Negative charged surface: 406.742  Volume: 452.75
  Hydrophobic surface: 572.706  Hydrophilic surface: 223.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.