MMsINC Database Search


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MMsINC code: MMs02209047

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15N3O3/c1-12-5-4-6-14(9-12)23-19(25)16(18(24)22-20(23)26)10-13-11-21-17-8-3-2-7-15(13)17/h2-11,21H,1H3,(H,22,24,26)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7322 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.29279	SlogP: 3.14272	Reactive groups: 0

Topological Properties
Globularity: 0.113756	Sterimol/B1: 2.3931	Sterimol/B2: 2.78037	Sterimol/B3: 5.9199
Sterimol/B4: 8.16571	Sterimol/L: 15.2656

Surface and Volume Properties
Accessible surface: 580.293	Positive charged surface: 320.729	Negative charged surface: 253.942	Volume: 318.5
Hydrophobic surface: 417.726	Hydrophilic surface: 162.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.