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PUBCHEM-ZINC05448124

 MMsINC code: MMs03272799
Type: Ionized
Formula: C19H14N4O4-2
SMILES:   O=C([O-])c1cc(Nc2nc(nc(c2)C)Nc2cc(ccc2)C(=O)[O-])ccc1
InChI:   InChI=1/C19H16N4O4/c1-11-8-16(21-14-6-2-4-12(9-14)17(24)25)23-19(20-11)22-15-7-3-5-13(10-15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -5.21447  SlogP: 0.99922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228246  Sterimol/B1: 2.09696  Sterimol/B2: 3.08746  Sterimol/B3: 3.41905
  Sterimol/B4: 10.6498  Sterimol/L: 17.7004 
 
 Surface and Volume Properties
  Accessible surface: 624.703  Positive charged surface: 305.295  Negative charged surface: 319.409  Volume: 325.375
  Hydrophobic surface: 386.146  Hydrophilic surface: 238.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03272798
PUBCHEM-ZINC05448124