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IBS-ZINC02358334

 MMsINC code: MMs01842482
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(C)c1ccc(cc1)\C=C\1/N2NC(=C)C(=NC2=NC/1=O)C
InChI:   InChI=1/C15H14N4O2/c1-9-10(2)18-19-13(14(20)17-15(19)16-9)8-11-4-6-12(21-3)7-5-11/h4-8,18H,2H2,1,3H3/b13-8+

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Potential Energy
Epot(MMFF94)=116.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -3.57504  SlogP: 1.7271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329288  Sterimol/B1: 2.65929  Sterimol/B2: 2.8901  Sterimol/B3: 3.4872
  Sterimol/B4: 5.25103  Sterimol/L: 16.8243 
 
 Surface and Volume Properties
  Accessible surface: 512.768  Positive charged surface: 316.788  Negative charged surface: 195.979  Volume: 264.375
  Hydrophobic surface: 351.915  Hydrophilic surface: 160.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.