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MAYBRIDGE-ZINC04336967

 MMsINC code: MMs02169039
Type: Ionized
Formula: C9H12N7S+
SMILES:   s1cccc1-c1n[nH]c(NC(NC(=[NH2+])N)=N)c1
InChI:   InChI=1/C9H11N7S/c10-8(11)14-9(12)13-7-4-5(15-16-7)6-2-1-3-17-6/h1-4H,(H7,10,11,12,13,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-95.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.31 g/mol  logS: -2.90487  SlogP: -0.85173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110875  Sterimol/B1: 2.37169  Sterimol/B2: 2.75755  Sterimol/B3: 3.66637
  Sterimol/B4: 4.78986  Sterimol/L: 16.2486 
 
 Surface and Volume Properties
  Accessible surface: 466.774  Positive charged surface: 282.185  Negative charged surface: 184.588  Volume: 220.25
  Hydrophobic surface: 204.354  Hydrophilic surface: 262.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02169037
MAYBRIDGE-ZINC04336967