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PUBCHEM-ZINC06506755

 MMsINC code: MMs03775551
Type: Neutral
Formula: C16H13N6O+
SMILES:   O(c1ccc(-n2ccnc2)cc1)c1[n+]([nH]nn1)-c1ccccc1
InChI:   InChI=1/C16H12N6O/c1-2-4-14(5-3-1)22-16(18-19-20-22)23-15-8-6-13(7-9-15)21-11-10-17-12-21/h1-12H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.321 g/mol  logS: -3.73548  SlogP: 2.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184329  Sterimol/B1: 2.5189  Sterimol/B2: 2.88093  Sterimol/B3: 2.8939
  Sterimol/B4: 6.81365  Sterimol/L: 17.4075 
 
 Surface and Volume Properties
  Accessible surface: 529.244  Positive charged surface: 299.645  Negative charged surface: 229.599  Volume: 279.875
  Hydrophobic surface: 403.016  Hydrophilic surface: 126.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.