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OTAVA-ZINC04539009

 MMsINC code: MMs02584633
Type: Neutral
Formula: C12H13ClN5+
SMILES:   Cl\C(=C/C(/Nc1ncnc2[nH+]c[nH]c12)=C/C=C)\C
InChI:   InChI=1/C12H12ClN5/c1-3-4-9(5-8(2)13)18-12-10-11(15-6-14-10)16-7-17-12/h3-7H,1H2,2H3,(H2,14,15,16,17,18)/p+1/b8-5+,9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.724 g/mol  logS: -4.28033  SlogP: 2.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699008  Sterimol/B1: 2.11281  Sterimol/B2: 3.82666  Sterimol/B3: 4.75271
  Sterimol/B4: 6.34828  Sterimol/L: 14.0409 
 
 Surface and Volume Properties
  Accessible surface: 486.049  Positive charged surface: 320.911  Negative charged surface: 165.138  Volume: 246.625
  Hydrophobic surface: 271.653  Hydrophilic surface: 214.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02584634
OTAVA-ZINC04539009