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ASINEX-ZINC00055997

 MMsINC code: MMs00066400
Type: Neutral
Formula: C16H15N5OS
SMILES:   s1c(ccc1C)-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccncc1
InChI:   InChI=1/C16H15N5OS/c1-10-3-4-15(23-10)13-9-14(20-19-13)16(22)21-18-11(2)12-5-7-17-8-6-12/h3-9H,1-2H3,(H,19,20)(H,21,22)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.396 g/mol  logS: -3.50625  SlogP: 2.99562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289138  Sterimol/B1: 2.5121  Sterimol/B2: 2.5167  Sterimol/B3: 3.50708
  Sterimol/B4: 5.0735  Sterimol/L: 20.4822 
 
 Surface and Volume Properties
  Accessible surface: 587.751  Positive charged surface: 342.136  Negative charged surface: 245.615  Volume: 299.625
  Hydrophobic surface: 446.574  Hydrophilic surface: 141.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.