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NCID-ZINC01671828

 MMsINC code: MMs02307923
Type: Neutral
Formula: C9H11N5OS
SMILES:   S(CCNC(=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H11N5OS/c1-6(15)10-2-3-16-9-7-8(12-4-11-7)13-5-14-9/h4-5H,2-3H2,1H3,(H,10,15)(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.287 g/mol  logS: -2.98453  SlogP: 0.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011083  Sterimol/B1: 2.37146  Sterimol/B2: 2.51103  Sterimol/B3: 4.10805
  Sterimol/B4: 4.32015  Sterimol/L: 15.6636 
 
 Surface and Volume Properties
  Accessible surface: 456.655  Positive charged surface: 331.447  Negative charged surface: 125.208  Volume: 211
  Hydrophobic surface: 251.189  Hydrophilic surface: 205.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.