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NCID-ZINC01610280

 MMsINC code: MMs02261130
Type: Neutral
Formula: C11H15N5OS
SMILES:   S(C)c1nc(NC)c2ncn(c2n1)C1OCCC1
InChI:   InChI=1/C11H15N5OS/c1-12-9-8-10(15-11(14-9)18-2)16(6-13-8)7-4-3-5-17-7/h6-7H,3-5H2,1-2H3,(H,12,14,15)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -3.67256  SlogP: 1.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404797  Sterimol/B1: 2.47171  Sterimol/B2: 2.90831  Sterimol/B3: 3.43483
  Sterimol/B4: 7.04604  Sterimol/L: 13.4321 
 
 Surface and Volume Properties
  Accessible surface: 475.709  Positive charged surface: 348.992  Negative charged surface: 126.717  Volume: 243.25
  Hydrophobic surface: 337.395  Hydrophilic surface: 138.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.