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CHEMBRIDGE-ZINC00206000

 MMsINC code: MMs00595584
Type: Neutral
Formula: C19H14ClN4+
SMILES:   Clc1cc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C=2)C)ccc1
InChI:   InChI=1/C19H13ClN4/c1-12-9-18(22-14-6-4-5-13(20)10-14)24-17-8-3-2-7-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3/p+1

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Potential Energy
Epot(MMFF94)=52.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.802 g/mol  logS: -5.80402  SlogP: 4.32998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571105  Sterimol/B1: 2.17951  Sterimol/B2: 3.33198  Sterimol/B3: 3.7417
  Sterimol/B4: 10.304  Sterimol/L: 14.3986 
 
 Surface and Volume Properties
  Accessible surface: 566.123  Positive charged surface: 283.532  Negative charged surface: 282.591  Volume: 311.125
  Hydrophobic surface: 443.838  Hydrophilic surface: 122.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00595585
CHEMBRIDGE-ZINC00206000