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ACROSORGANICS-ZINC00057045

 MMsINC code: MMs00003370
Type: Neutral
Formula: C8H12N2
SMILES:   NCc1cc(ccc1)CN
InChI:   InChI=1/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.71472  SlogP: 1.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102975  Sterimol/B1: 2.5475  Sterimol/B2: 2.64076  Sterimol/B3: 2.85066
  Sterimol/B4: 5.27916  Sterimol/L: 10.2137 
 
 Surface and Volume Properties
  Accessible surface: 347.374  Positive charged surface: 255.394  Negative charged surface: 91.9805  Volume: 147.5
  Hydrophobic surface: 200.369  Hydrophilic surface: 147.005
 
 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


MMs00003371
ACROSORGANICS-ZINC00057045