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OTAVA-ZINC05411287

 MMsINC code: MMs02596573
Type: Neutral
Formula: C12H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)CCC
InChI:   InChI=1/C12H14N4OS/c1-2-5-11-14-15-12(18)16(11)13-8-9-6-3-4-7-10(9)17/h3-4,6-8,17H,2,5H2,1H3,(H,15,18)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.85158  SlogP: 2.10707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156245  Sterimol/B1: 2.21008  Sterimol/B2: 3.54522  Sterimol/B3: 3.97746
  Sterimol/B4: 9.22953  Sterimol/L: 12.3815 
 
 Surface and Volume Properties
  Accessible surface: 492.491  Positive charged surface: 279.78  Negative charged surface: 212.711  Volume: 246
  Hydrophobic surface: 324.061  Hydrophilic surface: 168.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.