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NCID-ZINC01650732

 MMsINC code: MMs02290347
Type: Neutral
Formula: C10H11N3S
SMILES:   S=C1NC(=NN1)Cc1ccc(cc1)C
InChI:   InChI=1/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-11-10(14)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -3.70385  SlogP: 1.32869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121402  Sterimol/B1: 3.3171  Sterimol/B2: 3.61671  Sterimol/B3: 3.62129
  Sterimol/B4: 4.19238  Sterimol/L: 14.4736 
 
 Surface and Volume Properties
  Accessible surface: 423.098  Positive charged surface: 233.716  Negative charged surface: 189.382  Volume: 196
  Hydrophobic surface: 253.087  Hydrophilic surface: 170.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.