MMsINC Database Search


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MMsINC code: MMs01942244

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C19H15N3O2/c1-24-15-7-6-13-9-18(22-17(13)10-15)19(23)21-14-8-12-4-2-3-5-16(12)20-11-14/h2-11,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7003 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.43661	SlogP: 3.977	Reactive groups: 0

Topological Properties
Globularity: 0.00768906	Sterimol/B1: 2.41137	Sterimol/B2: 2.6919	Sterimol/B3: 3.90122
Sterimol/B4: 4.51221	Sterimol/L: 20.2072

Surface and Volume Properties
Accessible surface: 567.873	Positive charged surface: 347.496	Negative charged surface: 209.806	Volume: 301
Hydrophobic surface: 472.726	Hydrophilic surface: 95.147

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.