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NCID-ZINC01729729

 MMsINC code: MMs02352886
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)=43.2447 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: 0.157366  Sterimol/B1: 2.41404  Sterimol/B2: 2.85453  Sterimol/B3: 3.1801
  Sterimol/B4: 4.91553  Sterimol/L: 10.3494 
 
 Surface and Volume Properties
  Accessible surface: 322.161  Positive charged surface: 248.544  Negative charged surface: 73.6171  Volume: 141.875
  Hydrophobic surface: 137.888  Hydrophilic surface: 184.273
 
 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:


MMs02352885
NCID-ZINC01729729