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CHEMBRIDGE-ZINC03066419

 MMsINC code: MMs00752090
Type: Neutral
Formula: C15H19N3O3
SMILES:   O(C)c1ccc(cc1)CC=1C(=O)NC(=NC=1COCC)N
InChI:   InChI=1/C15H19N3O3/c1-3-21-9-13-12(14(19)18-15(16)17-13)8-10-4-6-11(20-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H3,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -3.2718  SlogP: 0.97277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139465  Sterimol/B1: 2.56341  Sterimol/B2: 3.75717  Sterimol/B3: 4.16996
  Sterimol/B4: 8.78368  Sterimol/L: 14.7195 
 
 Surface and Volume Properties
  Accessible surface: 541.151  Positive charged surface: 396.729  Negative charged surface: 144.423  Volume: 277.25
  Hydrophobic surface: 353.624  Hydrophilic surface: 187.527
 
 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.