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NCID-ZINC01696723

 MMsINC code: MMs02327444
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.32325  SlogP: -1.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107285  Sterimol/B1: 2.85332  Sterimol/B2: 3.49311  Sterimol/B3: 4.0767
  Sterimol/B4: 6.2921  Sterimol/L: 13.7857 
 
 Surface and Volume Properties
  Accessible surface: 485.757  Positive charged surface: 325.624  Negative charged surface: 160.133  Volume: 234.75
  Hydrophobic surface: 174.82  Hydrophilic surface: 310.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.