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NCID-ZINC04769175

MMsINC code: MMs02401904

Type: Neutral
Formula: C12H12N+
SMILES:   [NH3+]C1Cc2c3c1cccc3ccc2
InChI:   InChI=1/C12H11N/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11H,7,13H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.235 g/mol  logS: -3.08716  SlogP: 1.77437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865766  Sterimol/B1: 2.76569  Sterimol/B2: 3.10975  Sterimol/B3: 3.13751
  Sterimol/B4: 6.96831  Sterimol/L: 10.109 
 
 Surface and Volume Properties
  Accessible surface: 372.009  Positive charged surface: 238.992  Negative charged surface: 122.514  Volume: 179.75
  Hydrophobic surface: 306.315  Hydrophilic surface: 65.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02401905
NCID-ZINC04769175