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MMsINC code: MMs02621996

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C\C(=O)c1cccnc1)\C

InChI:

InChI=1/C16H15N3O3/c1-11(9-15(21)12-5-4-8-17-10-12)18-19-16(22)13-6-2-3-7-14(13)20/h2-10,18,20H,1H3,(H,19,22)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.372 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.28619	SlogP: 1.8083	Reactive groups: 1

Topological Properties
Globularity: 0.00474725	Sterimol/B1: 2.08478	Sterimol/B2: 2.135	Sterimol/B3: 2.58588
Sterimol/B4: 7.32494	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 542.525	Positive charged surface: 324.363	Negative charged surface: 218.162	Volume: 277.375
Hydrophobic surface: 415	Hydrophilic surface: 127.525

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

MMs02621997
PHARMEK-ZINC01786568