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CHEMDIV-ZINC00254956

 MMsINC code: MMs00846690
Type: Neutral
Formula: C7H12N2O
SMILES:   O=C1NCCN2C1CCC2
InChI:   InChI=1/C7H12N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h6H,1-5H2,(H,8,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -0.36222  SlogP: -0.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14429  Sterimol/B1: 2.5198  Sterimol/B2: 3.32782  Sterimol/B3: 3.60585
  Sterimol/B4: 4.66119  Sterimol/L: 9.41806 
 
 Surface and Volume Properties
  Accessible surface: 316.745  Positive charged surface: 262.455  Negative charged surface: 54.2901  Volume: 138.375
  Hydrophobic surface: 241.544  Hydrophilic surface: 75.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00846691
CHEMDIV-ZINC00254956