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PUBCHEM-ZINC00335278

 MMsINC code: MMs02657622
Type: Neutral
Formula: C11H12N2
SMILES:   n1c2c(cccc2C)c(cc1N)C
InChI:   InChI=1/C11H12N2/c1-7-4-3-5-9-8(2)6-10(12)13-11(7)9/h3-6H,1-2H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -2.63995  SlogP: 2.43384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240528  Sterimol/B1: 2.51258  Sterimol/B2: 2.51271  Sterimol/B3: 3.73161
  Sterimol/B4: 6.04803  Sterimol/L: 10.2956 
 
 Surface and Volume Properties
  Accessible surface: 377.694  Positive charged surface: 240.213  Negative charged surface: 132.171  Volume: 179.625
  Hydrophobic surface: 289.088  Hydrophilic surface: 88.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.