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MAYBRIDGE-ZINC00170839

 MMsINC code: MMs02146032
Type: Neutral
Formula: C12H12N4O2
SMILES:   O=C(NC(=O)C)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C12H12N4O2/c1-8(17)15-12(18)10-7-14-16(11(10)13)9-5-3-2-4-6-9/h2-7H,13H2,1H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.11173  SlogP: 0.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149409  Sterimol/B1: 2.54067  Sterimol/B2: 2.55067  Sterimol/B3: 3.4618
  Sterimol/B4: 4.04913  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 455.075  Positive charged surface: 260.528  Negative charged surface: 194.547  Volume: 224.375
  Hydrophobic surface: 326.004  Hydrophilic surface: 129.071
 
 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.