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PUBCHEM-ZINC06905214

 MMsINC code: MMs03895959
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=C1N=C(Nc2ncn(c12)CC(=O)C)Nc1ccccc1
InChI:   InChI=1/C14H13N5O2/c1-9(20)7-19-8-15-12-11(19)13(21)18-14(17-12)16-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,16,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.15765  SlogP: 1.7723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292362  Sterimol/B1: 2.35768  Sterimol/B2: 3.00365  Sterimol/B3: 3.26769
  Sterimol/B4: 6.79333  Sterimol/L: 15.601 
 
 Surface and Volume Properties
  Accessible surface: 505.215  Positive charged surface: 316.331  Negative charged surface: 188.884  Volume: 255.625
  Hydrophobic surface: 343.182  Hydrophilic surface: 162.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.