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NCID-ZINC04411049

 MMsINC code: MMs02385760
Type: Neutral
Formula: C5H6ClN6+
SMILES:   Clc1nc(NN)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C5H5ClN6/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1H,7H2,(H2,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=21.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.598 g/mol  logS: -2.79565  SlogP: -0.289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0115466  Sterimol/B1: 2.12328  Sterimol/B2: 2.16533  Sterimol/B3: 2.74174
  Sterimol/B4: 6.7122  Sterimol/L: 10.193 
 
 Surface and Volume Properties
  Accessible surface: 348.449  Positive charged surface: 220.254  Negative charged surface: 128.195  Volume: 146.375
  Hydrophobic surface: 99.1843  Hydrophilic surface: 249.2647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs02385761
NCID-ZINC04411049