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ASINEX-ZINC02505905

 MMsINC code: MMs00274050
Type: Neutral
Formula: C7H12N2O
SMILES:   o1nc(C)c(CCN)c1C
InChI:   InChI=1/C7H12N2O/c1-5-7(3-4-8)6(2)10-9-5/h3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -0.3844  SlogP: 0.79261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147173  Sterimol/B1: 2.1161  Sterimol/B2: 2.65581  Sterimol/B3: 2.73492
  Sterimol/B4: 6.84689  Sterimol/L: 9.25709 
 
 Surface and Volume Properties
  Accessible surface: 336.017  Positive charged surface: 221.477  Negative charged surface: 114.54  Volume: 146.875
  Hydrophobic surface: 242.225  Hydrophilic surface: 93.792
 
 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


MMs00274051
ASINEX-ZINC02505905