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CHEMBLOCK-ZINC00269546

 MMsINC code: MMs00503888
Type: Neutral
Formula: C12H12N4O2
SMILES:   O=C(NC(=O)Nc1n[nH]c(c1)C)c1ccccc1
InChI:   InChI=1/C12H12N4O2/c1-8-7-10(16-15-8)13-12(18)14-11(17)9-5-3-2-4-6-9/h2-7H,1H3,(H3,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.64409  SlogP: 1.68002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0029473  Sterimol/B1: 2.10221  Sterimol/B2: 2.51182  Sterimol/B3: 2.78418
  Sterimol/B4: 5.00093  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 469.582  Positive charged surface: 270.019  Negative charged surface: 199.563  Volume: 223
  Hydrophobic surface: 296.446  Hydrophilic surface: 173.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.