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NCID-ZINC01590047

 MMsINC code: MMs02245109
Type: Tautomer
Formula: C10H8N6
SMILES:   [nH]1c2nc(nc(N)c2nc1)-c1cccnc1
InChI:   InChI=1/C10H8N6/c11-8-7-10(14-5-13-7)16-9(15-8)6-2-1-3-12-4-6/h1-5H,(H3,11,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.216 g/mol  logS: -2.9316  SlogP: 0.9971  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.63097e-07  Sterimol/B1: 2.09733  Sterimol/B2: 2.09803  Sterimol/B3: 4.11244
  Sterimol/B4: 4.7886  Sterimol/L: 13.4997 
 
 Surface and Volume Properties
  Accessible surface: 401.744  Positive charged surface: 309.799  Negative charged surface: 86.4096  Volume: 190.375
  Hydrophobic surface: 241.173  Hydrophilic surface: 160.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02245108
NCID-ZINC01590047