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CHEMDIV-ZINC06737242

 MMsINC code: MMs01005445
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(CC)c1ccccc1NC(=O)c1nccnc1CO
InChI:   InChI=1/C14H15N3O3/c1-2-20-12-6-4-3-5-10(12)17-14(19)13-11(9-18)15-7-8-16-13/h3-8,18H,2,9H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=111.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -1.29304  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536849  Sterimol/B1: 2.25608  Sterimol/B2: 3.16243  Sterimol/B3: 3.47654
  Sterimol/B4: 8.44681  Sterimol/L: 13.3471 
 
 Surface and Volume Properties
  Accessible surface: 520.655  Positive charged surface: 381.94  Negative charged surface: 138.715  Volume: 255
  Hydrophobic surface: 378.753  Hydrophilic surface: 141.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.