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CHEMSTAR-ZINC04014396

 MMsINC code: MMs01086480
Type: Neutral
Formula: C7H9ClN3+
SMILES:   Clc1cc(cc(N)c1)C(=[NH2+])N
InChI:   InChI=1/C7H8ClN3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H3,10,11)/p+1

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Potential Energy
Epot(MMFF94)=14.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.623 g/mol  logS: -2.26854  SlogP: -0.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705208  Sterimol/B1: 2.53523  Sterimol/B2: 2.82003  Sterimol/B3: 2.94428
  Sterimol/B4: 6.30008  Sterimol/L: 10.129 
 
 Surface and Volume Properties
  Accessible surface: 357.871  Positive charged surface: 217.529  Negative charged surface: 140.342  Volume: 154.75
  Hydrophobic surface: 169.818  Hydrophilic surface: 188.053
 
 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


MMs01086481
CHEMSTAR-ZINC04014396