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APOLLO-ZINC02017980

 MMsINC code: MMs00050125
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(=O)C(N)CNC
InChI:   InChI=1/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.95532  SlogP: -1.3823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134602  Sterimol/B1: 2.58941  Sterimol/B2: 2.70468  Sterimol/B3: 3.20394
  Sterimol/B4: 4.22506  Sterimol/L: 9.90053 
 
 Surface and Volume Properties
  Accessible surface: 300.848  Positive charged surface: 234.164  Negative charged surface: 66.6835  Volume: 115.125
  Hydrophobic surface: 130.952  Hydrophilic surface: 169.896
 
 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: no related molecules available.