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ACROSORGANICS-ZINC02560709

 MMsINC code: MMs00014355
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(=O)C(N)CCN
InChI:   InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.82913  SlogP: -1.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145123  Sterimol/B1: 2.56096  Sterimol/B2: 2.56194  Sterimol/B3: 3.20282
  Sterimol/B4: 4.24878  Sterimol/L: 9.78952 
 
 Surface and Volume Properties
  Accessible surface: 293.504  Positive charged surface: 211.913  Negative charged surface: 81.5913  Volume: 112.625
  Hydrophobic surface: 82.113  Hydrophilic surface: 211.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00014356
ACROSORGANICS-ZINC02560709