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CHEMDIV-ZINC06821728

 MMsINC code: MMs01044123
Type: Neutral
Formula: C14H17N3O2
SMILES:   o1c(nnc1C(=O)NCCC(C)C)-c1ccccc1
InChI:   InChI=1/C14H17N3O2/c1-10(2)8-9-15-12(18)14-17-16-13(19-14)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -4.88928  SlogP: 2.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151636  Sterimol/B1: 2.44976  Sterimol/B2: 2.76078  Sterimol/B3: 3.59162
  Sterimol/B4: 4.73332  Sterimol/L: 18.6633 
 
 Surface and Volume Properties
  Accessible surface: 522.879  Positive charged surface: 319.386  Negative charged surface: 203.494  Volume: 257
  Hydrophobic surface: 354.714  Hydrophilic surface: 168.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.