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PUBCHEM-ZINC00114359

 MMsINC code: MMs02633458
Type: Neutral
Formula: C13H12N4OS
SMILES:   s1ccnc1NCN1C(=Nc2c(cccc2)C1=O)C
InChI:   InChI=1/C13H12N4OS/c1-9-16-11-5-3-2-4-10(11)12(18)17(9)8-15-13-14-6-7-19-13/h2-7H,8H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -2.86049  SlogP: 2.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796704  Sterimol/B1: 2.0929  Sterimol/B2: 3.14067  Sterimol/B3: 3.48498
  Sterimol/B4: 7.99867  Sterimol/L: 13.5247 
 
 Surface and Volume Properties
  Accessible surface: 468.04  Positive charged surface: 286.492  Negative charged surface: 181.548  Volume: 245.5
  Hydrophobic surface: 377.748  Hydrophilic surface: 90.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.