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PUBCHEM-ZINC02048061

 MMsINC code: MMs02865675
Type: Neutral
Formula: C5H10N2
SMILES:   N(CC(C#N)C)C
InChI:   InChI=1/C5H10N2/c1-5(3-6)4-7-2/h5,7H,4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.35135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: 0.18146  SlogP: 0.365484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147752  Sterimol/B1: 2.252  Sterimol/B2: 2.5694  Sterimol/B3: 3.19002
  Sterimol/B4: 5.11599  Sterimol/L: 9.6112 
 
 Surface and Volume Properties
  Accessible surface: 293.268  Positive charged surface: 222.005  Negative charged surface: 71.2632  Volume: 114
  Hydrophobic surface: 181.115  Hydrophilic surface: 112.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.