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NCID-ZINC01695698

MMsINC code: MMs02326602

Type: Neutral
Formula: C9H11ClN2
SMILES:   Clc1cc(\N=C\N(C)C)ccc1
InChI:   InChI=1/C9H11ClN2/c1-12(2)7-11-9-5-3-4-8(10)6-9/h3-7H,1-2H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.654 g/mol  logS: -2.20632  SlogP: 2.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048869  Sterimol/B1: 2.50989  Sterimol/B2: 2.62059  Sterimol/B3: 3.68384
  Sterimol/B4: 5.9702  Sterimol/L: 12.1706 
 
 Surface and Volume Properties
  Accessible surface: 396.5  Positive charged surface: 260.135  Negative charged surface: 136.365  Volume: 181.375
  Hydrophobic surface: 380.625  Hydrophilic surface: 15.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.