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ENAMINE-ZINC06626405

 MMsINC code: MMs01687513
Type: Neutral
Formula: C14H11N5O3
SMILES:   O(Cc1cc([N+](=O)[O-])ccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H11N5O3/c20-19(21)13-3-1-2-11(8-13)9-22-14-6-4-12(5-7-14)18-10-15-16-17-18/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -3.66184  SlogP: 2.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635994  Sterimol/B1: 2.3865  Sterimol/B2: 3.50294  Sterimol/B3: 3.92725
  Sterimol/B4: 6.35536  Sterimol/L: 17.535 
 
 Surface and Volume Properties
  Accessible surface: 515.049  Positive charged surface: 211.16  Negative charged surface: 269.546  Volume: 260.625
  Hydrophobic surface: 375.237  Hydrophilic surface: 139.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.