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BACHEM-ZINC02047540

 MMsINC code: MMs00482706
Type: Neutral
Formula: C5H12N2O
SMILES:   O=C(N)C(N)CCC
InChI:   InChI=1/C5H12N2O/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=18.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: -0.60466  SlogP: -0.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136515  Sterimol/B1: 2.56036  Sterimol/B2: 2.57076  Sterimol/B3: 3.20247
  Sterimol/B4: 4.57097  Sterimol/L: 10.0534 
 
 Surface and Volume Properties
  Accessible surface: 305.303  Positive charged surface: 219.882  Negative charged surface: 85.4211  Volume: 124.375
  Hydrophobic surface: 128.935  Hydrophilic surface: 176.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00482707
BACHEM-ZINC02047540