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PUBCHEM-ZINC02797681

 MMsINC code: MMs02929427
Type: Neutral
Formula: C12H11N5O2
SMILES:   O=[N+]([O-])c1c(nn(C)c1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H11N5O2/c1-7-11(17(18)19)10(15-16(7)2)12-13-8-5-3-4-6-9(8)14-12/h3-6H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.253 g/mol  logS: -3.89271  SlogP: 2.53922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138419  Sterimol/B1: 2.86075  Sterimol/B2: 2.86854  Sterimol/B3: 3.46261
  Sterimol/B4: 5.49817  Sterimol/L: 14.1242 
 
 Surface and Volume Properties
  Accessible surface: 468.957  Positive charged surface: 269.721  Negative charged surface: 199.236  Volume: 231.125
  Hydrophobic surface: 335.507  Hydrophilic surface: 133.45
 
 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.