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NCID-ZINC01650298

 MMsINC code: MMs02290044
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1NC(=Nc2n(cnc12)CC(O)=O)Nc1ccccc1
InChI:   InChI=1/C13H11N5O3/c19-9(20)6-18-7-14-10-11(18)16-13(17-12(10)21)15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,20)(H2,15,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -2.81478  SlogP: 1.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100236  Sterimol/B1: 2.89968  Sterimol/B2: 4.08868  Sterimol/B3: 4.15442
  Sterimol/B4: 7.13674  Sterimol/L: 12.898 
 
 Surface and Volume Properties
  Accessible surface: 483.463  Positive charged surface: 292.074  Negative charged surface: 191.389  Volume: 246.625
  Hydrophobic surface: 263.726  Hydrophilic surface: 219.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02290045
NCID-ZINC01650298