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PUBCHEM-ZINC05350811

 MMsINC code: MMs03245538
Type: Neutral
Formula: C8H15N3
SMILES:   N(=NC(C)(C)C)C(C#N)(C)C
InChI:   InChI=1/C8H15N3/c1-7(2,3)10-11-8(4,5)6-9/h1-5H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: -1.64338  SlogP: 2.53928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243504  Sterimol/B1: 2.3599  Sterimol/B2: 3.44534  Sterimol/B3: 4.55501
  Sterimol/B4: 4.68803  Sterimol/L: 10.2697 
 
 Surface and Volume Properties
  Accessible surface: 383.216  Positive charged surface: 242.938  Negative charged surface: 140.279  Volume: 176.125
  Hydrophobic surface: 227.41  Hydrophilic surface: 155.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.