MMsINC Database Search


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MMsINC code: MMs01671031

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1Nc2c(N=C1c1c3c([nH]c1C)cccc3)cccc2

InChI:

InChI=1/C17H13N3O/c1-10-15(11-6-2-3-7-12(11)18-10)16-17(21)20-14-9-5-4-8-13(14)19-16/h2-9,18H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.616 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.56264	SlogP: 3.54922	Reactive groups: 0

Topological Properties
Globularity: 0.121537	Sterimol/B1: 2.1606	Sterimol/B2: 3.93937	Sterimol/B3: 4.56053
Sterimol/B4: 8.14513	Sterimol/L: 14.6999

Surface and Volume Properties
Accessible surface: 498.619	Positive charged surface: 273.859	Negative charged surface: 220.32	Volume: 264.125
Hydrophobic surface: 404.997	Hydrophilic surface: 93.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.