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IFLAB-ZINC04076397

 MMsINC code: MMs02013068
Type: Neutral
Formula: C12H11N3O3
SMILES:   o1cnc(C)c1C(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C12H11N3O3/c1-7-10(18-6-14-7)12(17)15-9-5-3-2-4-8(9)11(13)16/h2-6H,1H3,(H2,13,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=57.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.88783  SlogP: 1.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259635  Sterimol/B1: 2.10008  Sterimol/B2: 3.2856  Sterimol/B3: 3.59926
  Sterimol/B4: 6.0568  Sterimol/L: 12.4329 
 
 Surface and Volume Properties
  Accessible surface: 447.102  Positive charged surface: 288.75  Negative charged surface: 158.352  Volume: 219.375
  Hydrophobic surface: 259.971  Hydrophilic surface: 187.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.