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NCID-ZINC05012914

 MMsINC code: MMs02428203
Type: Neutral
Formula: C12H12N4O
SMILES:   OCCNC1=Nn2c(ncc2)-c2c1cccc2
InChI:   InChI=1/C12H12N4O/c17-8-6-13-11-9-3-1-2-4-10(9)12-14-5-7-16(12)15-11/h1-5,7,17H,6,8H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.86789  SlogP: 0.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215235  Sterimol/B1: 2.49033  Sterimol/B2: 2.52746  Sterimol/B3: 2.83072
  Sterimol/B4: 8.68825  Sterimol/L: 12.0893 
 
 Surface and Volume Properties
  Accessible surface: 443.443  Positive charged surface: 307.524  Negative charged surface: 135.918  Volume: 217
  Hydrophobic surface: 326.145  Hydrophilic surface: 117.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.