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FDA-ZINC00003723

 MMsINC code: MMs01724960
Type: Tautomer
Formula: C12H13Cl2N3
SMILES:   Clc1cccc(Cl)c1N(CC=C)C=1NCCN=1
InChI:   InChI=1/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.163 g/mol  logS: -3.53062  SlogP: 2.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212775  Sterimol/B1: 2.20102  Sterimol/B2: 4.14364  Sterimol/B3: 4.90875
  Sterimol/B4: 8.17455  Sterimol/L: 11.7341 
 
 Surface and Volume Properties
  Accessible surface: 459.246  Positive charged surface: 258.425  Negative charged surface: 200.822  Volume: 244.75
  Hydrophobic surface: 380.142  Hydrophilic surface: 79.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01724959
FDA-ZINC00003723