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NCID-ZINC05104198

 MMsINC code: MMs02440542
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C([O-])C1[NH2+]CC([NH3+])CC1
InChI:   InChI=1/C6H12N2O2/c7-4-1-2-5(6(9)10)8-3-4/h4-5,8H,1-3,7H2,(H,9,10)/p+1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=14.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: 0.19127  SlogP: -3.9274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.681095  Sterimol/B1: 2.53026  Sterimol/B2: 2.55292  Sterimol/B3: 4.49622
  Sterimol/B4: 4.96632  Sterimol/L: 7.96618 
 
 Surface and Volume Properties
  Accessible surface: 311  Positive charged surface: 245.546  Negative charged surface: 65.4542  Volume: 139.875
  Hydrophobic surface: 149.827  Hydrophilic surface: 161.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02440541
NCID-ZINC05104198