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PUBCHEM-ZINC04202822

 MMsINC code: MMs03099092
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C1NCCN(C1)CCO
InChI:   InChI=1/C6H12N2O2/c9-4-3-8-2-1-7-6(10)5-8/h9H,1-5H2,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.3927  SlogP: -1.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180163  Sterimol/B1: 2.72604  Sterimol/B2: 2.87532  Sterimol/B3: 3.60149
  Sterimol/B4: 5.21859  Sterimol/L: 9.64382 
 
 Surface and Volume Properties
  Accessible surface: 327.993  Positive charged surface: 270.307  Negative charged surface: 57.6859  Volume: 138.75
  Hydrophobic surface: 197.836  Hydrophilic surface: 130.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.