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NCID-ZINC04430681

 MMsINC code: MMs02388350
Type: Neutral
Formula: C9H8N6O
SMILES:   o1cccc1CNc1ncnc2n[nH]nc12
InChI:   InChI=1/C9H8N6O/c1-2-6(16-3-1)4-10-8-7-9(12-5-11-8)14-15-13-7/h1-3,5H,4H2,(H2,10,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.204 g/mol  logS: -2.45121  SlogP: 1.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524013  Sterimol/B1: 2.99821  Sterimol/B2: 3.50439  Sterimol/B3: 3.88326
  Sterimol/B4: 5.16821  Sterimol/L: 13.0461 
 
 Surface and Volume Properties
  Accessible surface: 415.705  Positive charged surface: 251.352  Negative charged surface: 164.352  Volume: 187.125
  Hydrophobic surface: 197.561  Hydrophilic surface: 218.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.