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CHEMBRIDGE-ZINC00150661

 MMsINC code: MMs00592267
Type: Neutral
Formula: C15H17N3O3
SMILES:   O=C1NC(=NC(=C1)C)Nc1ccc(cc1)C(OC(C)C)=O
InChI:   InChI=1/C15H17N3O3/c1-9(2)21-14(20)11-4-6-12(7-5-11)17-15-16-10(3)8-13(19)18-15/h4-9H,1-3H3,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -3.67399  SlogP: 2.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299945  Sterimol/B1: 1.969  Sterimol/B2: 3.11187  Sterimol/B3: 3.39468
  Sterimol/B4: 6.95538  Sterimol/L: 17.358 
 
 Surface and Volume Properties
  Accessible surface: 545.366  Positive charged surface: 343.759  Negative charged surface: 201.607  Volume: 274.375
  Hydrophobic surface: 362.871  Hydrophilic surface: 182.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.