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PUBCHEM-ZINC06605485

 MMsINC code: MMs03817975
Type: Neutral
Formula: C10H15N3
SMILES:   n1(cccc1CN(CC#N)C)CC
InChI:   InChI=1/C10H15N3/c1-3-13-7-4-5-10(13)9-12(2)8-6-11/h4-5,7H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -0.45106  SlogP: 1.99618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155646  Sterimol/B1: 2.51879  Sterimol/B2: 2.8687  Sterimol/B3: 4.12584
  Sterimol/B4: 6.77893  Sterimol/L: 11.1798 
 
 Surface and Volume Properties
  Accessible surface: 403.882  Positive charged surface: 279.088  Negative charged surface: 124.794  Volume: 195.25
  Hydrophobic surface: 275.433  Hydrophilic surface: 128.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03817976
PUBCHEM-ZINC06605485