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IFLAB-ZINC04941887

 MMsINC code: MMs02069042
Type: Neutral
Formula: C10H10N6O
SMILES:   o1cccc1CNc1ncnc2n(nnc12)C
InChI:   InChI=1/C10H10N6O/c1-16-10-8(14-15-16)9(12-6-13-10)11-5-7-3-2-4-17-7/h2-4,6H,5H2,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.231 g/mol  logS: -2.34522  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393551  Sterimol/B1: 3.06817  Sterimol/B2: 3.12633  Sterimol/B3: 3.43042
  Sterimol/B4: 5.7179  Sterimol/L: 14.506 
 
 Surface and Volume Properties
  Accessible surface: 448.097  Positive charged surface: 289.62  Negative charged surface: 158.477  Volume: 208
  Hydrophobic surface: 294.58  Hydrophilic surface: 153.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.