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PUBCHEM-ZINC05840319

 MMsINC code: MMs03410425
Type: Neutral
Formula: C9H12ClN5
SMILES:   Clc1ccc(cc1)C\N=C(/N=C(N)N)\N
InChI:   InChI=1/C9H12ClN5/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12/h1-4H,5H2,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -2.84256  SlogP: 0.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17768  Sterimol/B1: 2.31663  Sterimol/B2: 3.6931  Sterimol/B3: 4.33714
  Sterimol/B4: 4.68247  Sterimol/L: 13.2704 
 
 Surface and Volume Properties
  Accessible surface: 434.286  Positive charged surface: 259.015  Negative charged surface: 175.272  Volume: 205.875
  Hydrophobic surface: 222.209  Hydrophilic surface: 212.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03410426
PUBCHEM-ZINC05840319