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MMsINC code: MMs02708639

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC(=O)\C=C\C(=O)Nc1n2c(nc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C17H13N3O3/c21-14(9-10-15(22)23)19-17-16(12-6-2-1-3-7-12)18-13-8-4-5-11-20(13)17/h1-11H,(H,19,21)(H,22,23)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3522 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.02591	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0422361	Sterimol/B1: 2.54081	Sterimol/B2: 2.63198	Sterimol/B3: 3.03266
Sterimol/B4: 11.1473	Sterimol/L: 14.7096

Surface and Volume Properties
Accessible surface: 546.087	Positive charged surface: 280.552	Negative charged surface: 265.535	Volume: 283.25
Hydrophobic surface: 393.54	Hydrophilic surface: 152.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02708640
PUBCHEM-ZINC00577266