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IFLAB-ZINC00070976

MMsINC code: MMs01972761

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-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1769 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: 0.270521  Sterimol/B1: 2.1802  Sterimol/B2: 5.30746  Sterimol/B3: 6.12636
  Sterimol/B4: 6.61586  Sterimol/L: 11.4781 
 
 Surface and Volume Properties
  Accessible surface: 469.719  Positive charged surface: 243.496  Negative charged surface: 192.675  Volume: 251.625
  Hydrophobic surface: 361.661  Hydrophilic surface: 108.058
 
 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.