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PUBCHEM-ZINC05729944

 MMsINC code: MMs03362094
Type: Neutral
Formula: C10H16N2
SMILES:   [nH]1c2c(cc1)C(N(CC2C)C)C
InChI:   InChI=1/C10H16N2/c1-7-6-12(3)8(2)9-4-5-11-10(7)9/h4-5,7-8,11H,6H2,1-3H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.56532  SlogP: 2.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104933  Sterimol/B1: 2.55329  Sterimol/B2: 2.70312  Sterimol/B3: 3.22045
  Sterimol/B4: 6.69174  Sterimol/L: 9.56898 
 
 Surface and Volume Properties
  Accessible surface: 371.595  Positive charged surface: 278.4  Negative charged surface: 93.1951  Volume: 180.75
  Hydrophobic surface: 278.638  Hydrophilic surface: 92.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03362095
PUBCHEM-ZINC05729944