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ACROSORGANICS-ZINC01680937

 MMsINC code: MMs00010784
Type: Neutral
Formula: C9H11N
SMILES:   NC1Cc2c(C1)cccc2
InChI:   InChI=1/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.29514  SlogP: 1.11244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690232  Sterimol/B1: 2.46781  Sterimol/B2: 3.08599  Sterimol/B3: 3.30542
  Sterimol/B4: 4.58137  Sterimol/L: 10.4611 
 
 Surface and Volume Properties
  Accessible surface: 331.227  Positive charged surface: 217.574  Negative charged surface: 113.653  Volume: 147.625
  Hydrophobic surface: 271.087  Hydrophilic surface: 60.14
 
 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


MMs00010785
ACROSORGANICS-ZINC01680937