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ASINEX-ZINC00196164

 MMsINC code: MMs00090089
Type: Neutral
Formula: C13H14N4O2
SMILES:   O(C(=O)CN1c2c(-n3nc(nc13)C)cccc2)CC
InChI:   InChI=1/C13H14N4O2/c1-3-19-12(18)8-16-10-6-4-5-7-11(10)17-13(16)14-9(2)15-17/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -3.13643  SlogP: 1.59032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630652  Sterimol/B1: 2.61808  Sterimol/B2: 3.57762  Sterimol/B3: 5.55677
  Sterimol/B4: 6.684  Sterimol/L: 13.4403 
 
 Surface and Volume Properties
  Accessible surface: 499.192  Positive charged surface: 315.823  Negative charged surface: 183.37  Volume: 243.5
  Hydrophobic surface: 381.412  Hydrophilic surface: 117.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.