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NCID-ZINC01671305

 MMsINC code: MMs02307306
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S(C(CCC)C(O)=O)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H13N5O2S/c1-2-3-5(9(16)17)18-8-6-7(13-4-12-6)14-10(11)15-8/h4-5H,2-3H2,1H3,(H,16,17)(H3,11,12,13,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=10.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -4.16726  SlogP: 1.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100647  Sterimol/B1: 2.65103  Sterimol/B2: 3.94093  Sterimol/B3: 4.85594
  Sterimol/B4: 5.8426  Sterimol/L: 13.627 
 
 Surface and Volume Properties
  Accessible surface: 469.293  Positive charged surface: 341.882  Negative charged surface: 127.411  Volume: 230.25
  Hydrophobic surface: 202.135  Hydrophilic surface: 267.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02307307
NCID-ZINC01671305