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ASINEX-ZINC04506112

 MMsINC code: MMs00345348
Type: Neutral
Formula: C9H12N4O3S
SMILES:   s1cc(nc1NN=C(C)C)/C(=N/OC)/C(O)=O
InChI:   InChI=1/C9H12N4O3S/c1-5(2)11-12-9-10-6(4-17-9)7(8(14)15)13-16-3/h4H,1-3H3,(H,10,12)(H,14,15)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.286 g/mol  logS: -1.70512  SlogP: 1.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111494  Sterimol/B1: 2.5246  Sterimol/B2: 2.53889  Sterimol/B3: 4.19067
  Sterimol/B4: 5.39014  Sterimol/L: 15.092 
 
 Surface and Volume Properties
  Accessible surface: 491.463  Positive charged surface: 307.811  Negative charged surface: 183.652  Volume: 224.25
  Hydrophobic surface: 327.704  Hydrophilic surface: 163.759
 
 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


MMs00345349
ASINEX-ZINC04506112