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PEAKDALE-ZINC01495955

 MMsINC code: MMs02609688
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C(=O)c1ccccc1Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17-12-7-5-4-6-11(12)13(18)19-3/h4-8H,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.51831  SlogP: 2.62364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705778  Sterimol/B1: 2.16992  Sterimol/B2: 3.35054  Sterimol/B3: 4.33792
  Sterimol/B4: 6.7662  Sterimol/L: 13.7591 
 
 Surface and Volume Properties
  Accessible surface: 506.141  Positive charged surface: 354.008  Negative charged surface: 152.133  Volume: 249.5
  Hydrophobic surface: 439.987  Hydrophilic surface: 66.154
 
 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.