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NCID-ZINC01760371

 MMsINC code: MMs02366908
Type: Neutral
Formula: C9H12N2
SMILES:   N1NC1(Cc1ccccc1)C
InChI:   InChI=1/C9H12N2/c1-9(10-11-9)7-8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.23458  SlogP: 1.05307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192386  Sterimol/B1: 2.25765  Sterimol/B2: 2.5309  Sterimol/B3: 4.51789
  Sterimol/B4: 4.71343  Sterimol/L: 10.9438 
 
 Surface and Volume Properties
  Accessible surface: 347.093  Positive charged surface: 211.686  Negative charged surface: 135.407  Volume: 159.75
  Hydrophobic surface: 262.303  Hydrophilic surface: 84.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02366909
NCID-ZINC01760371