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NCID-ZINC04803195

 MMsINC code: MMs02407910
Type: Neutral
Formula: C11H13Cl2N2+
SMILES:   Clc1cc(NC(=[NH2+])\C(=C\C)\C)ccc1Cl
InChI:   InChI=1/C11H12Cl2N2/c1-3-7(2)11(14)15-8-4-5-9(12)10(13)6-8/h3-6H,1-2H3,(H2,14,15)/p+1/b7-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.145 g/mol  logS: -4.0755  SlogP: 2.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203001  Sterimol/B1: 2.91794  Sterimol/B2: 3.13474  Sterimol/B3: 4.43385
  Sterimol/B4: 5.25628  Sterimol/L: 12.6069 
 
 Surface and Volume Properties
  Accessible surface: 445.606  Positive charged surface: 227.964  Negative charged surface: 217.642  Volume: 224.75
  Hydrophobic surface: 363.821  Hydrophilic surface: 81.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02407911
NCID-ZINC04803195