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NCID-ZINC01650160

 MMsINC code: MMs02289923
Type: Neutral
Formula: C14H11N7O2
SMILES:   O=[N+]([O-])c1ccc2nn(nc2c1Cn1nnc2c1cccc2)C
InChI:   InChI=1/C14H11N7O2/c1-19-16-11-6-7-12(21(22)23)9(14(11)17-19)8-20-13-5-3-2-4-10(13)15-18-20/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.289 g/mol  logS: -3.27459  SlogP: 2.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119478  Sterimol/B1: 2.09993  Sterimol/B2: 3.37615  Sterimol/B3: 3.45214
  Sterimol/B4: 9.31  Sterimol/L: 12.5319 
 
 Surface and Volume Properties
  Accessible surface: 485.523  Positive charged surface: 258.093  Negative charged surface: 227.43  Volume: 264.75
  Hydrophobic surface: 320.942  Hydrophilic surface: 164.581
 
 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.