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ASINEX-ZINC04387054

 MMsINC code: MMs00331898
Type: Neutral
Formula: C15H16N4O4
SMILES:   O(C)c1cc(ccc1OC)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C15H16N4O4/c1-22-9-4-3-7(5-10(9)23-2)8-6-11(20)17-13-12(8)14(21)19-15(16)18-13/h3-5,8H,6H2,1-2H3,(H4,16,17,18,19,20,21)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.98618  SlogP: -0.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249807  Sterimol/B1: 1.99003  Sterimol/B2: 2.78147  Sterimol/B3: 6.25883
  Sterimol/B4: 7.5533  Sterimol/L: 13.5129 
 
 Surface and Volume Properties
  Accessible surface: 533.027  Positive charged surface: 393.286  Negative charged surface: 139.741  Volume: 278
  Hydrophobic surface: 282.732  Hydrophilic surface: 250.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.