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CHEMBRIDGE-ZINC00724146

 MMsINC code: MMs00642236
Type: Neutral
Formula: C18H18N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)9-20-14(17(25)26)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -2.48002  SlogP: 0.68747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183691  Sterimol/B1: 2.37581  Sterimol/B2: 4.94034  Sterimol/B3: 6.7507
  Sterimol/B4: 6.77456  Sterimol/L: 15.1883 
 
 Surface and Volume Properties
  Accessible surface: 602.015  Positive charged surface: 398.073  Negative charged surface: 199.789  Volume: 331.625
  Hydrophobic surface: 386.085  Hydrophilic surface: 215.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00642237
CHEMBRIDGE-ZINC00724146