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ASINEX-ZINC00401699

 MMsINC code: MMs00128254
Type: Neutral
Formula: C10H15N3OS
SMILES:   s1ccnc1NC(=O)NC1CCCCC1
InChI:   InChI=1/C10H15N3OS/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.54866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -2.3707  SlogP: 2.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563846  Sterimol/B1: 2.70051  Sterimol/B2: 2.75126  Sterimol/B3: 3.8276
  Sterimol/B4: 4.51458  Sterimol/L: 14.8968 
 
 Surface and Volume Properties
  Accessible surface: 441.9  Positive charged surface: 306.384  Negative charged surface: 135.517  Volume: 212
  Hydrophobic surface: 358.959  Hydrophilic surface: 82.941
 
 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.