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ACROSORGANICS-ZINC04899414

 MMsINC code: MMs00018630
Type: Ionized
Formula: C2H7N2O+
SMILES:   O=C(N)C[NH3+]
InChI:   InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.40479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.091 g/mol  logS: 0.46393  SlogP: -2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882988  Sterimol/B1: 2.10355  Sterimol/B2: 2.38462  Sterimol/B3: 2.38534
  Sterimol/B4: 3.97524  Sterimol/L: 7.89891 
 
 Surface and Volume Properties
  Accessible surface: 234.815  Positive charged surface: 193.686  Negative charged surface: 41.1289  Volume: 75
  Hydrophobic surface: 40.6526  Hydrophilic surface: 194.1624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00018629
ACROSORGANICS-ZINC04899414