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SIAL-ZINC00016380

 MMsINC code: MMs03911710
Type: Neutral
Formula: C7H7Cl2N3
SMILES:   Clc1cc(NC(N)=N)ccc1Cl
InChI:   InChI=1/C7H7Cl2N3/c8-5-2-1-4(3-6(5)9)12-7(10)11/h1-3H,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.06 g/mol  logS: -3.20352  SlogP: 2.29877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03867  Sterimol/B1: 2.49392  Sterimol/B2: 2.62484  Sterimol/B3: 2.70153
  Sterimol/B4: 6.2502  Sterimol/L: 12.0365 
 
 Surface and Volume Properties
  Accessible surface: 368.226  Positive charged surface: 164.074  Negative charged surface: 204.152  Volume: 167.125
  Hydrophobic surface: 231.711  Hydrophilic surface: 136.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03911711
SIAL-ZINC00016380