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PUBCHEM-ZINC06855659

 MMsINC code: MMs03875517
Type: Neutral
Formula: C18H16N4O4
SMILES:   O=C1NC(C(C(=O)Nc2ccccc2)C(N1)=C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H16N4O4/c1-11-15(17(23)20-13-7-3-2-4-8-13)16(21-18(24)19-11)12-6-5-9-14(10-12)22(25)26/h2-10,15-16H,1H2,(H,20,23)(H2,19,21,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -4.62599  SlogP: 2.8128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969895  Sterimol/B1: 2.37643  Sterimol/B2: 2.5601  Sterimol/B3: 6.28967
  Sterimol/B4: 7.39819  Sterimol/L: 17.0462 
 
 Surface and Volume Properties
  Accessible surface: 571.446  Positive charged surface: 286.772  Negative charged surface: 284.675  Volume: 315
  Hydrophobic surface: 353.667  Hydrophilic surface: 217.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.