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MMsINC code: MMs00845484

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

OC(=O)c1cc(-n2nnnc2-c2ccccc2)ccc1

InChI:

InChI=1/C14H10N4O2/c19-14(20)11-7-4-8-12(9-11)18-13(15-16-17-18)10-5-2-1-3-6-10/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7886 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -3.70839	SlogP: 2.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0735682	Sterimol/B1: 2.40115	Sterimol/B2: 2.44343	Sterimol/B3: 4.01559
Sterimol/B4: 7.49168	Sterimol/L: 14.1657

Surface and Volume Properties
Accessible surface: 460.684	Positive charged surface: 210.818	Negative charged surface: 216.654	Volume: 238.75
Hydrophobic surface: 323.177	Hydrophilic surface: 137.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00845485
CHEMDIV-ZINC00243177