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CHEMDIV-ZINC03913707

 MMsINC code: MMs00921576
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C(=O)c1c(nn(c1N)-c1ccccc1)C)C
InChI:   InChI=1/C12H13N3O2/c1-8-10(12(16)17-2)11(13)15(14-8)9-6-4-3-5-7-9/h3-7H,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.26605  SlogP: 1.54952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350124  Sterimol/B1: 2.43505  Sterimol/B2: 2.52625  Sterimol/B3: 3.65524
  Sterimol/B4: 6.52255  Sterimol/L: 14.2786 
 
 Surface and Volume Properties
  Accessible surface: 454.835  Positive charged surface: 276.231  Negative charged surface: 178.604  Volume: 220
  Hydrophobic surface: 368.055  Hydrophilic surface: 86.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.