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ENAMINE-ZINC02626451

 MMsINC code: MMs01259117
Type: Neutral
Formula: C20H15N4O3-
SMILES:   O(C)c1ccc(cc1)-c1nc2n(nc(c2c(c1)C(=O)[O-])C)-c1ncccc1
InChI:   InChI=1/C20H16N4O3/c1-12-18-15(20(25)26)11-16(13-6-8-14(27-2)9-7-13)22-19(18)24(23-12)17-5-3-4-10-21-17/h3-11H,1-2H3,(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.365 g/mol  logS: -5.40631  SlogP: 2.16302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168012  Sterimol/B1: 2.72046  Sterimol/B2: 2.92478  Sterimol/B3: 3.91075
  Sterimol/B4: 9.90849  Sterimol/L: 16.1591 
 
 Surface and Volume Properties
  Accessible surface: 604.663  Positive charged surface: 362.067  Negative charged surface: 232.513  Volume: 331.25
  Hydrophobic surface: 487.635  Hydrophilic surface: 117.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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


MMs01259118
ENAMINE-ZINC02626451