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NCID-ZINC04772128

 MMsINC code: MMs02402972
Type: Neutral
Formula: C14H14N4O2
SMILES:   O1CC(=NC2=C1N=C(NC2=O)N)CCc1ccccc1
InChI:   InChI=1/C14H14N4O2/c15-14-17-12(19)11-13(18-14)20-8-10(16-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3,15,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.34123  SlogP: 0.70397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532925  Sterimol/B1: 3.59261  Sterimol/B2: 3.59458  Sterimol/B3: 3.95928
  Sterimol/B4: 4.84122  Sterimol/L: 16.882 
 
 Surface and Volume Properties
  Accessible surface: 501.008  Positive charged surface: 330.883  Negative charged surface: 170.125  Volume: 249.5
  Hydrophobic surface: 300.589  Hydrophilic surface: 200.419
 
 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.