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APOLLO-ZINC00159646

 MMsINC code: MMs00045500
Type: Neutral
Formula: C6H12N2O
SMILES:   O\N=C\1/NCCCCC/1
InChI:   InChI=1/C6H12N2O/c9-8-6-4-2-1-3-5-7-6/h9H,1-5H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.2144  SlogP: 0.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257583  Sterimol/B1: 2.82189  Sterimol/B2: 2.93164  Sterimol/B3: 3.45095
  Sterimol/B4: 5.18306  Sterimol/L: 9.19762 
 
 Surface and Volume Properties
  Accessible surface: 306.01  Positive charged surface: 234.392  Negative charged surface: 71.6183  Volume: 131.125
  Hydrophobic surface: 188.907  Hydrophilic surface: 117.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.