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PUBCHEM-ZINC04202844

 MMsINC code: MMs03099111
Type: Neutral
Formula: C9H12N2
SMILES:   NC1Cc2cc(N)ccc2C1
InChI:   InChI=1/C9H12N2/c10-8-2-1-6-3-9(11)5-7(6)4-8/h1-2,4,9H,3,5,10-11H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.01602  SlogP: 0.69464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037181  Sterimol/B1: 2.54979  Sterimol/B2: 2.93457  Sterimol/B3: 3.08259
  Sterimol/B4: 4.77262  Sterimol/L: 11.3983 
 
 Surface and Volume Properties
  Accessible surface: 350.24  Positive charged surface: 256.494  Negative charged surface: 93.7464  Volume: 157.625
  Hydrophobic surface: 225.681  Hydrophilic surface: 124.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099112
PUBCHEM-ZINC04202844