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APOLLO-ZINC01529145

 MMsINC code: MMs00049422
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1NCCNCC1
InChI:   InChI=1/C5H10N2O/c8-5-1-2-6-3-4-7-5/h6H,1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: 0.43919  SlogP: -0.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288466  Sterimol/B1: 2.4986  Sterimol/B2: 3.30371  Sterimol/B3: 3.67439
  Sterimol/B4: 4.16923  Sterimol/L: 7.90765 
 
 Surface and Volume Properties
  Accessible surface: 277.449  Positive charged surface: 223.358  Negative charged surface: 54.0913  Volume: 114.75
  Hydrophobic surface: 175.052  Hydrophilic surface: 102.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00049423
APOLLO-ZINC01529145