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IFLAB-ZINC00070979

 MMsINC code: MMs01972762
Type: Neutral
Formula: C12H13N5O2S
SMILES:   s1ccc(C)c1C1n2nnnc2NC(C)=C1C(OC)=O
InChI:   InChI=1/C12H13N5O2S/c1-6-4-5-20-10(6)9-8(11(18)19-3)7(2)13-12-14-15-16-17(9)12/h4-5,9H,1-3H3,(H,13,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -2.50804  SlogP: 1.60042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271665  Sterimol/B1: 2.15399  Sterimol/B2: 5.55526  Sterimol/B3: 6.12552
  Sterimol/B4: 6.39725  Sterimol/L: 11.2324 
 
 Surface and Volume Properties
  Accessible surface: 476.478  Positive charged surface: 248.17  Negative charged surface: 193.418  Volume: 252.875
  Hydrophobic surface: 367.763  Hydrophilic surface: 108.715
 
 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.