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CHEMDIV-ZINC03907201

 MMsINC code: MMs00919486
Type: Neutral
Formula: C17H13ClN5+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(N)=C1C#N)cccc3
InChI:   InChI=1/C17H12ClN5/c18-11-7-5-10(6-8-11)15-12(9-19)16(20)23-14-4-2-1-3-13(14)21-17(23)22-15/h1-8,15H,20H2,(H,21,22)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.71687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.779 g/mol  logS: -5.42908  SlogP: 3.02198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158109  Sterimol/B1: 3.03493  Sterimol/B2: 3.98708  Sterimol/B3: 4.03011
  Sterimol/B4: 7.16304  Sterimol/L: 14.7245 
 
 Surface and Volume Properties
  Accessible surface: 529.822  Positive charged surface: 276.944  Negative charged surface: 252.879  Volume: 292.5
  Hydrophobic surface: 350.283  Hydrophilic surface: 179.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00919487
CHEMDIV-ZINC03907201