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ACROSORGANICS-ZINC00388289

 MMsINC code: MMs00006944
Type: Neutral
Formula: C7H10N2
SMILES:   Nc1cccc(N)c1C
InChI:   InChI=1/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.98711  SlogP: 1.15942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260446  Sterimol/B1: 1.969  Sterimol/B2: 2.10241  Sterimol/B3: 2.51227
  Sterimol/B4: 6.84657  Sterimol/L: 9.11555 
 
 Surface and Volume Properties
  Accessible surface: 302.818  Positive charged surface: 199.923  Negative charged surface: 102.895  Volume: 129.75
  Hydrophobic surface: 200.026  Hydrophilic surface: 102.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.