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MMsINC code: MMs03470721

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(=N)Cc1[nH]cnc1

InChI:

InChI=1/C16H14N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,17H,8H2,(H,18,19)(H,20,21)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8837 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.58347	SlogP: 2.76384	Reactive groups: 1

Topological Properties
Globularity: 0.0234014	Sterimol/B1: 2.83829	Sterimol/B2: 3.28763	Sterimol/B3: 4.15132
Sterimol/B4: 4.2508	Sterimol/L: 17.9399

Surface and Volume Properties
Accessible surface: 524.49	Positive charged surface: 332.004	Negative charged surface: 181.003	Volume: 266.75
Hydrophobic surface: 395.746	Hydrophilic surface: 128.744

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03470722
PUBCHEM-ZINC05975038