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PUBCHEM-ZINC02042701

 MMsINC code: MMs02863740
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(CNc1ncnc2c1cccc2)CO
InChI:   InChI=1/C11H13N3O2/c15-6-8(16)5-12-11-9-3-1-2-4-10(9)13-7-14-11/h1-4,7-8,15-16H,5-6H2,(H,12,13,14)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.83706  SlogP: 0.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281842  Sterimol/B1: 2.45297  Sterimol/B2: 2.55602  Sterimol/B3: 3.23538
  Sterimol/B4: 7.14536  Sterimol/L: 14.446 
 
 Surface and Volume Properties
  Accessible surface: 436.508  Positive charged surface: 298.912  Negative charged surface: 132.061  Volume: 208.625
  Hydrophobic surface: 262.955  Hydrophilic surface: 173.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.