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ENAMINE-ZINC06510673

 MMsINC code: MMs01667207
Type: Neutral
Formula: C20H16N4O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1cc([N+](=O)[O-])c(N
C)cc1
InChI:   InChI=1/C20H16N4O5/c1-21-15-5-2-11(9-17(15)24(28)29)8-12-6-7-23-18(12)22-16-10-13(20(26)27)3-4-14(16)19(23)25/h2-5,8-10,21H,6-7H2,1H3,(H,26,27)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.371 g/mol  logS: -4.95562  SlogP: 3.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267533  Sterimol/B1: 2.53011  Sterimol/B2: 4.34243  Sterimol/B3: 5.00598
  Sterimol/B4: 5.65318  Sterimol/L: 19.6802 
 
 Surface and Volume Properties
  Accessible surface: 629.989  Positive charged surface: 369.186  Negative charged surface: 260.803  Volume: 343.375
  Hydrophobic surface: 387.693  Hydrophilic surface: 242.296
 
 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: 1
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Ions/Tautomers related molecules


MMs01667208
ENAMINE-ZINC06510673