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ASINEX-ZINC04713615

 MMsINC code: MMs00363117
Type: Neutral
Formula: C12H13N5O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1c(n(nc1C)C)C
InChI:   InChI=1/C12H13N5O4/c1-7-12(8(2)15(3)14-7)13-10-5-4-9(16(18)19)6-11(10)17(20)21/h4-6,13H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -3.54249  SlogP: 2.95614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145431  Sterimol/B1: 2.5585  Sterimol/B2: 4.0969  Sterimol/B3: 4.75281
  Sterimol/B4: 5.9515  Sterimol/L: 14.3474 
 
 Surface and Volume Properties
  Accessible surface: 476.755  Positive charged surface: 250.286  Negative charged surface: 226.469  Volume: 247.375
  Hydrophobic surface: 300.67  Hydrophilic surface: 176.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.