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CHEMDIV-ZINC00073580

 MMsINC code: MMs00830758
Type: Neutral
Formula: C16H14N5S+
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2C=CC=Nc2[nH+]c1C
InChI:   InChI=1/C16H13N5S/c1-11-14(21-9-5-8-17-15(21)18-11)13-10-22-16(20-13)19-12-6-3-2-4-7-12/h2-10H,1H3,(H,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -4.80777  SlogP: 3.66432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186609  Sterimol/B1: 2.30974  Sterimol/B2: 2.65032  Sterimol/B3: 3.33916
  Sterimol/B4: 7.8473  Sterimol/L: 17.2464 
 
 Surface and Volume Properties
  Accessible surface: 547.315  Positive charged surface: 343.234  Negative charged surface: 204.081  Volume: 289.25
  Hydrophobic surface: 406.735  Hydrophilic surface: 140.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00830759
CHEMDIV-ZINC00073580