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CHEMDIV-ZINC06737393

 MMsINC code: MMs01005622
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1nccnc1CO
InChI:   InChI=1/C14H15N3O3/c1-20-11-4-2-10(3-5-11)8-17-14(19)13-12(9-18)15-6-7-16-13/h2-7,18H,8-9H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -0.90987  SlogP: 1.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609841  Sterimol/B1: 2.86624  Sterimol/B2: 4.3018  Sterimol/B3: 4.6114
  Sterimol/B4: 4.97185  Sterimol/L: 15.9051 
 
 Surface and Volume Properties
  Accessible surface: 520.168  Positive charged surface: 396.21  Negative charged surface: 123.958  Volume: 257.625
  Hydrophobic surface: 383.556  Hydrophilic surface: 136.612
 
 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.