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CHEMSTAR-ZINC04016121

 MMsINC code: MMs01087265
Type: Tautomer
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)=35.3186 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: 0.189164  Sterimol/B1: 2.2041  Sterimol/B2: 2.42162  Sterimol/B3: 4.35433
  Sterimol/B4: 6.84343  Sterimol/L: 10.1931 
 
 Surface and Volume Properties
  Accessible surface: 361.619  Positive charged surface: 274.86  Negative charged surface: 86.7595  Volume: 180.125
  Hydrophobic surface: 270.045  Hydrophilic surface: 91.574
 
 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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Parent related molecule:


MMs01087264
CHEMSTAR-ZINC04016121