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PUBCHEM-ZINC06567343

 MMsINC code: MMs03801322
Type: Neutral
Formula: C14H13N5
SMILES:   [nH]1c2c(cc(cc2)C(N)=N)c2cc(ccc12)C(N)=N
InChI:   InChI=1/C14H13N5/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6,19H,(H3,15,16)(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -4.42722  SlogP: 1.88924  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.50702e-08  Sterimol/B1: 2.0976  Sterimol/B2: 2.0978  Sterimol/B3: 3.74447
  Sterimol/B4: 5.55695  Sterimol/L: 14.7714 
 
 Surface and Volume Properties
  Accessible surface: 458.603  Positive charged surface: 253.075  Negative charged surface: 193.803  Volume: 238.75
  Hydrophobic surface: 211.065  Hydrophilic surface: 247.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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


MMs03801323
PUBCHEM-ZINC06567343