MMsINC Database Search


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MMsINC code: MMs02795929

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1ccccc1Nc1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C16H13N3O3/c1-22-13-8-3-2-6-11(13)19-15-14-10(16(20)21)5-4-7-12(14)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.591 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.08578	SlogP: 3.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0354415	Sterimol/B1: 2.30873	Sterimol/B2: 2.51786	Sterimol/B3: 3.98272
Sterimol/B4: 7.66779	Sterimol/L: 13.7708

Surface and Volume Properties
Accessible surface: 495.879	Positive charged surface: 316.185	Negative charged surface: 174.237	Volume: 266.5
Hydrophobic surface: 362.977	Hydrophilic surface: 132.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02795930
PUBCHEM-ZINC01293029