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CHEMBLOCK-ZINC00052924

 MMsINC code: MMs00490024
Type: Neutral
Formula: C9H10N4O
SMILES:   OC(C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C9H10N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-7,14H,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -1.15156  SlogP: 0.8111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544461  Sterimol/B1: 2.05648  Sterimol/B2: 3.55653  Sterimol/B3: 3.68304
  Sterimol/B4: 3.92743  Sterimol/L: 12.7152 
 
 Surface and Volume Properties
  Accessible surface: 383.041  Positive charged surface: 196.074  Negative charged surface: 152.905  Volume: 179
  Hydrophobic surface: 267.334  Hydrophilic surface: 115.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.