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IFLAB-ZINC02456190

 MMsINC code: MMs01989491
Type: Neutral
Formula: C9H8N2O3
SMILES:   O=C1Nc2c(NC1)cc(cc2)C(O)=O
InChI:   InChI=1/C9H8N2O3/c12-8-4-10-7-3-5(9(13)14)1-2-6(7)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -1.50167  SlogP: 0.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195084  Sterimol/B1: 2.30679  Sterimol/B2: 2.85656  Sterimol/B3: 3.03209
  Sterimol/B4: 4.83277  Sterimol/L: 12.4371 
 
 Surface and Volume Properties
  Accessible surface: 364.62  Positive charged surface: 228.687  Negative charged surface: 135.934  Volume: 164.875
  Hydrophobic surface: 155.961  Hydrophilic surface: 208.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01989492
IFLAB-ZINC02456190