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NCID-ZINC05541563

 MMsINC code: MMs02472070
Type: Neutral
Formula: C12H15N9
SMILES:   [N+](=NCc1c(C)c(CN=[N+]=[N-])c(C)c(CN=[N+]=[N-])c1C)=[N-]
InChI:   InChI=1/C12H15N9/c1-7-10(4-16-19-13)8(2)12(6-18-21-15)9(3)11(7)5-17-20-14/h4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=99.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.315 g/mol  logS: -3.22568  SlogP: 5.84196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118318  Sterimol/B1: 1.99847  Sterimol/B2: 3.32935  Sterimol/B3: 3.40668
  Sterimol/B4: 9.40228  Sterimol/L: 14.0421 
 
 Surface and Volume Properties
  Accessible surface: 491.482  Positive charged surface: 205.308  Negative charged surface: 286.174  Volume: 259.25
  Hydrophobic surface: 215.577  Hydrophilic surface: 275.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.