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ACDBLOCKS-ZINC00153201

 MMsINC code: MMs00000117
Type: Neutral
Formula: C9H14N2
SMILES:   N(N)c1c(cc(cc1C)C)C
InChI:   InChI=1/C9H14N2/c1-6-4-7(2)9(11-10)8(3)5-6/h4-5,11H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -1.88055  SlogP: 1.89746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749946  Sterimol/B1: 2.60073  Sterimol/B2: 2.65466  Sterimol/B3: 3.79165
  Sterimol/B4: 5.55762  Sterimol/L: 10.6142 
 
 Surface and Volume Properties
  Accessible surface: 355.497  Positive charged surface: 246.561  Negative charged surface: 108.936  Volume: 166.125
  Hydrophobic surface: 281.186  Hydrophilic surface: 74.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.