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PUBCHEM-ZINC06487499

 MMsINC code: MMs03762334
Type: Ionized
Formula: C3H11N2O+
SMILES:   OC(N)C([NH3+])C
InChI:   InChI=1/C3H10N2O/c1-2(4)3(5)6/h2-3,6H,4-5H2,1H3/p+1/t2-,3+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.370144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.134 g/mol  logS: 1.04573  SlogP: -2.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228969  Sterimol/B1: 2.39421  Sterimol/B2: 2.82109  Sterimol/B3: 3.02859
  Sterimol/B4: 4.56424  Sterimol/L: 7.66101 
 
 Surface and Volume Properties
  Accessible surface: 264.133  Positive charged surface: 215.898  Negative charged surface: 48.2342  Volume: 98.375
  Hydrophobic surface: 84.3186  Hydrophilic surface: 179.8144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03762333
PUBCHEM-ZINC06487499