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CHEMBLOCK-ZINC04343734

 MMsINC code: MMs00548224
Type: Neutral
Formula: C5H12N2O
SMILES:   O1CCNCC1CN
InChI:   InChI=1/C5H12N2O/c6-3-5-4-7-1-2-8-5/h5,7H,1-4,6H2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=35.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: 0.65968  SlogP: -1.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125426  Sterimol/B1: 2.60986  Sterimol/B2: 3.02434  Sterimol/B3: 3.52384
  Sterimol/B4: 3.79727  Sterimol/L: 9.77825 
 
 Surface and Volume Properties
  Accessible surface: 302.976  Positive charged surface: 274.079  Negative charged surface: 28.8976  Volume: 122.875
  Hydrophobic surface: 196.774  Hydrophilic surface: 106.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00548225
CHEMBLOCK-ZINC04343734