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NANOSIN-ZINC01507268

 MMsINC code: MMs02195394
Type: Tautomer
Formula: C9H8N4S
SMILES:   s1nc2c(n1)c1[nH]c(nc1cc2C)C
InChI:   InChI=1/C9H8N4S/c1-4-3-6-8(11-5(2)10-6)9-7(4)12-14-13-9/h3H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.257 g/mol  logS: -2.46709  SlogP: 2.18444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187683  Sterimol/B1: 2.19522  Sterimol/B2: 2.51196  Sterimol/B3: 2.6354
  Sterimol/B4: 6.61314  Sterimol/L: 11.5582 
 
 Surface and Volume Properties
  Accessible surface: 380.831  Positive charged surface: 253.231  Negative charged surface: 127.6  Volume: 176.75
  Hydrophobic surface: 223.263  Hydrophilic surface: 157.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02195393
NANOSIN-ZINC01507268