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PUBCHEM-ZINC05784396

 MMsINC code: MMs03384778
Type: Neutral
Formula: C9H12Cl2N4
SMILES:   Clc1cccc(Cl)c1NCCN=C(N)N
InChI:   InChI=1/C9H12Cl2N4/c10-6-2-1-3-7(11)8(6)14-4-5-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.129 g/mol  logS: -2.97046  SlogP: 1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709983  Sterimol/B1: 2.55078  Sterimol/B2: 3.59732  Sterimol/B3: 3.8557
  Sterimol/B4: 5.44505  Sterimol/L: 13.5399 
 
 Surface and Volume Properties
  Accessible surface: 446.535  Positive charged surface: 247.024  Negative charged surface: 199.511  Volume: 216.125
  Hydrophobic surface: 290.124  Hydrophilic surface: 156.411
 
 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


MMs03384779
PUBCHEM-ZINC05784396