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ASINEX-ZINC00228937

 MMsINC code: MMs00094851
Type: Neutral
Formula: C17H13N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C17H13N5O3/c23-17(16-10-15(19-20-16)13-6-2-1-3-7-13)21-18-11-12-5-4-8-14(9-12)22(24)25/h1-11H,(H,19,20)(H,21,23)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.323 g/mol  logS: -5.31252  SlogP: 2.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50986e-07  Sterimol/B1: 2.1001  Sterimol/B2: 2.10026  Sterimol/B3: 4.149
  Sterimol/B4: 4.52741  Sterimol/L: 21.556 
 
 Surface and Volume Properties
  Accessible surface: 598.692  Positive charged surface: 283.675  Negative charged surface: 315.017  Volume: 301
  Hydrophobic surface: 373.293  Hydrophilic surface: 225.399
 
 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: no related molecules available.