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PUBCHEM-ZINC06092444

 MMsINC code: MMs03538541
Type: Neutral
Formula: C14H15N7
SMILES:   N(N=Nc1cc(ccc1)C(N)=N)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C14H15N7/c15-13(16)9-3-1-5-11(7-9)19-21-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.323 g/mol  logS: -3.88073  SlogP: 2.36554  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.65623e-07  Sterimol/B1: 2.09949  Sterimol/B2: 2.09971  Sterimol/B3: 2.5647
  Sterimol/B4: 6.03291  Sterimol/L: 18.7958 
 
 Surface and Volume Properties
  Accessible surface: 526.303  Positive charged surface: 288.34  Negative charged surface: 237.962  Volume: 268.75
  Hydrophobic surface: 279.364  Hydrophilic surface: 246.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03538542
PUBCHEM-ZINC06092444