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OTAVA-ZINC05034681

 MMsINC code: MMs02588837
Type: Neutral
Formula: C19H16N6OS
SMILES:   s1c(cnc1NC(=O)c1ccc(-n2nnnc2)cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H16N6OS/c1-13-2-4-14(5-3-13)10-17-11-20-19(27-17)22-18(26)15-6-8-16(9-7-15)25-12-21-23-24-25/h2-9,11-12H,10H2,1H3,(H,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.444 g/mol  logS: -4.92446  SlogP: 3.27029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513351  Sterimol/B1: 2.48309  Sterimol/B2: 2.56237  Sterimol/B3: 5.3081
  Sterimol/B4: 6.58163  Sterimol/L: 20.9948 
 
 Surface and Volume Properties
  Accessible surface: 642.734  Positive charged surface: 326.846  Negative charged surface: 281.953  Volume: 343
  Hydrophobic surface: 531.424  Hydrophilic surface: 111.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.