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MAYBRIDGE-ZINC02383401

 MMsINC code: MMs02159514
Type: Neutral
Formula: C5H10N2
SMILES:   N(C(C)C)CC#N
InChI:   InChI=1/C5H10N2/c1-5(2)7-4-3-6/h5,7H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: -0.38927  SlogP: 0.507984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14871  Sterimol/B1: 2.45254  Sterimol/B2: 2.79232  Sterimol/B3: 2.90061
  Sterimol/B4: 4.64762  Sterimol/L: 10.0612 
 
 Surface and Volume Properties
  Accessible surface: 297.488  Positive charged surface: 201.512  Negative charged surface: 95.9752  Volume: 114.5
  Hydrophobic surface: 145.364  Hydrophilic surface: 152.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02159515
MAYBRIDGE-ZINC02383401