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CHEMDIV-ZINC06818700

 MMsINC code: MMs01042213
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C1NC(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C
InChI:   InChI=1/C14H13N5O3/c1-3-10(20)15-7-5-9-8(4-6(7)2)16-11-12(17-9)18-14(22)19-13(11)21/h4-5H,3H2,1-2H3,(H,15,20)(H2,17,18,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -2.27297  SlogP: 1.56202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134804  Sterimol/B1: 2.21715  Sterimol/B2: 2.54791  Sterimol/B3: 3.02493
  Sterimol/B4: 7.75903  Sterimol/L: 15.6884 
 
 Surface and Volume Properties
  Accessible surface: 510.326  Positive charged surface: 316.781  Negative charged surface: 193.545  Volume: 257.75
  Hydrophobic surface: 237.265  Hydrophilic surface: 273.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.