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NCID-ZINC01625240

 MMsINC code: MMs02272053
Type: Neutral
Formula: C12H13N5O2S
SMILES:   s1c(C(=O)NNC(=O)N)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C12H13N5O2S/c1-7-9(10(18)16-17-11(13)19)20-12(14-7)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)(H,16,18)(H3,13,17,19)

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Potential Energy
Epot(MMFF94)=55.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.335 g/mol  logS: -3.32071  SlogP: 1.50822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296133  Sterimol/B1: 2.37169  Sterimol/B2: 2.81863  Sterimol/B3: 2.92254
  Sterimol/B4: 9.19421  Sterimol/L: 14.8507 
 
 Surface and Volume Properties
  Accessible surface: 513.584  Positive charged surface: 294.525  Negative charged surface: 219.059  Volume: 253.875
  Hydrophobic surface: 288.902  Hydrophilic surface: 224.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.