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ASINEX-ZINC00077745

 MMsINC code: MMs00070456
Type: Neutral
Formula: C14H13IN3+
SMILES:   Ic1ccc(NCc2[nH+]c3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C14H12IN3/c15-11-4-6-12(7-5-11)16-9-13-10-18-8-2-1-3-14(18)17-13/h1-8,10,16H,9H2/p+1

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Potential Energy
Epot(MMFF94)=50.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.183 g/mol  logS: -3.30013  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422156  Sterimol/B1: 2.61253  Sterimol/B2: 2.64276  Sterimol/B3: 3.19484
  Sterimol/B4: 4.94304  Sterimol/L: 17.7673 
 
 Surface and Volume Properties
  Accessible surface: 514.122  Positive charged surface: 294.899  Negative charged surface: 219.223  Volume: 261.75
  Hydrophobic surface: 427.393  Hydrophilic surface: 86.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00070457
ASINEX-ZINC00077745