MMsINC Database Search


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MMsINC code: MMs03315473

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=CNc1cc2[nH]ncc2cc1

InChI:

InChI=1/C17H11N3O2/c21-16-12-3-1-2-4-13(12)17(22)14(16)9-18-11-6-5-10-8-19-20-15(10)7-11/h1-9,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1846 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.29922	SlogP: 2.9379	Reactive groups: 1

Topological Properties
Globularity: 2.27581e-07	Sterimol/B1: 2.09954	Sterimol/B2: 2.10059	Sterimol/B3: 4.12417
Sterimol/B4: 4.37877	Sterimol/L: 17.2942

Surface and Volume Properties
Accessible surface: 518.096	Positive charged surface: 273.383	Negative charged surface: 239.951	Volume: 265.875
Hydrophobic surface: 367.373	Hydrophilic surface: 150.723

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: no related molecules available.