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ACROSORGANICS-ZINC01693258

 MMsINC code: MMs00011153
Type: Neutral
Formula: C3H10N2O
SMILES:   OC(CN)CN
InChI:   InChI=1/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 1.22928  SlogP: -1.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193268  Sterimol/B1: 2.54002  Sterimol/B2: 2.59109  Sterimol/B3: 3.12591
  Sterimol/B4: 3.85765  Sterimol/L: 9.18756 
 
 Surface and Volume Properties
  Accessible surface: 268.107  Positive charged surface: 222.787  Negative charged surface: 45.3195  Volume: 94.5
  Hydrophobic surface: 93.4243  Hydrophilic surface: 174.6827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00011154
ACROSORGANICS-ZINC01693258