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CHEMBLOCK-ZINC02389849

 MMsINC code: MMs00531539
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)NCCC)C1
InChI:   InChI=1/C15H17N3O2/c1-2-5-16-15-17-9-11-12(18-15)7-10(8-13(11)19)14-4-3-6-20-14/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,16,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.19404  SlogP: 2.80417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327115  Sterimol/B1: 3.04966  Sterimol/B2: 3.23014  Sterimol/B3: 3.55849
  Sterimol/B4: 5.70662  Sterimol/L: 17.5922 
 
 Surface and Volume Properties
  Accessible surface: 523.189  Positive charged surface: 358.461  Negative charged surface: 164.729  Volume: 262.625
  Hydrophobic surface: 402.042  Hydrophilic surface: 121.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.