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PUBCHEM-ZINC06494200

 MMsINC code: MMs03767076
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.07242 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: 0.186996  Sterimol/B1: 2.34255  Sterimol/B2: 2.82203  Sterimol/B3: 2.96115
  Sterimol/B4: 4.66881  Sterimol/L: 7.77008 
 
 Surface and Volume Properties
  Accessible surface: 267.389  Positive charged surface: 218.696  Negative charged surface: 48.6925  Volume: 97.875
  Hydrophobic surface: 85.5197  Hydrophilic surface: 181.8693
 
 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:


MMs03767075
PUBCHEM-ZINC06494200