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NCID-ZINC01643984

 MMsINC code: MMs02285224
Type: Neutral
Formula: C16H14N4O5
SMILES:   O=C1N(CC(=O)NC(Cc2nc[nH]c2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C16H14N4O5/c21-13(19-12(16(24)25)5-9-6-17-8-18-9)7-20-14(22)10-3-1-2-4-11(10)15(20)23/h1-4,6,8,12H,5,7H2,(H,17,18)(H,19,21)(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.311 g/mol  logS: -2.68965  SlogP: -0.18223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605986  Sterimol/B1: 2.19585  Sterimol/B2: 4.0425  Sterimol/B3: 4.74519
  Sterimol/B4: 6.72896  Sterimol/L: 15.9331 
 
 Surface and Volume Properties
  Accessible surface: 572.879  Positive charged surface: 353.207  Negative charged surface: 219.672  Volume: 297.75
  Hydrophobic surface: 320.354  Hydrophilic surface: 252.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.