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CHEMBRIDGE-ZINC03912557

 MMsINC code: MMs00757637
Type: Neutral
Formula: C12H13N5O3
SMILES:   O(CC)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H13N5O3/c1-2-20-9-5-3-8(4-6-9)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.268 g/mol  logS: -3.41928  SlogP: 2.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219087  Sterimol/B1: 2.64926  Sterimol/B2: 3.3653  Sterimol/B3: 4.3192
  Sterimol/B4: 4.72022  Sterimol/L: 16.5134 
 
 Surface and Volume Properties
  Accessible surface: 496.054  Positive charged surface: 303.781  Negative charged surface: 192.274  Volume: 241.625
  Hydrophobic surface: 257.844  Hydrophilic surface: 238.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.