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ASINEX-ZINC03863011

 MMsINC code: MMs00290614
Type: Neutral
Formula: C15H16ClN4O+
SMILES:   Clc1ccccc1Cn1nc[n+]2nc(C)c(CC)c(O)c12
InChI:   InChI=1/C15H15ClN4O/c1-3-12-10(2)18-20-9-17-19(15(20)14(12)21)8-11-6-4-5-7-13(11)16/h4-7,9H,3,8H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=108.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.773 g/mol  logS: -4.12077  SlogP: 2.56129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128338  Sterimol/B1: 2.81034  Sterimol/B2: 2.94635  Sterimol/B3: 4.7968
  Sterimol/B4: 7.27042  Sterimol/L: 13.2665 
 
 Surface and Volume Properties
  Accessible surface: 501.375  Positive charged surface: 308.223  Negative charged surface: 193.152  Volume: 280.125
  Hydrophobic surface: 392.733  Hydrophilic surface: 108.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.