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CHEMBLOCK-ZINC00140868

 MMsINC code: MMs00501569
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C(Nc1nc(ccc1)C)C1CCCC1
InChI:   InChI=1/C12H16N2O/c1-9-5-4-8-11(13-9)14-12(15)10-6-2-3-7-10/h4-5,8,10H,2-3,6-7H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -2.29278  SlogP: 2.51872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474004  Sterimol/B1: 2.10348  Sterimol/B2: 2.84877  Sterimol/B3: 3.31824
  Sterimol/B4: 6.46047  Sterimol/L: 13.2724 
 
 Surface and Volume Properties
  Accessible surface: 442.199  Positive charged surface: 311.302  Negative charged surface: 130.897  Volume: 212
  Hydrophobic surface: 393.841  Hydrophilic surface: 48.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.