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PUBCHEM-ZINC06567620

 MMsINC code: MMs03801605
Type: Neutral
Formula: C14H13N5
SMILES:   [nH]1c2cc(ccc2c2c1cc(cc2)C(N)=N)C(N)=N
InChI:   InChI=1/C14H13N5/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)19-11(9)5-7/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)=51.6503 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: 6.61102e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 2.83171
  Sterimol/B4: 5.11745  Sterimol/L: 16.1297 
 
 Surface and Volume Properties
  Accessible surface: 455.029  Positive charged surface: 250.832  Negative charged surface: 192.275  Volume: 240
  Hydrophobic surface: 209.057  Hydrophilic surface: 245.972
 
 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


MMs03801606
PUBCHEM-ZINC06567620