MMsINC Database Search


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MMsINC code: MMs00127817

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H15N3O2/c23-17(21-11-13-4-3-9-20-10-13)12-22-16-8-2-6-14-5-1-7-15(18(14)16)19(22)24/h1-10H,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1687 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.16359	SlogP: 2.7778	Reactive groups: 0

Topological Properties
Globularity: 0.0316715	Sterimol/B1: 2.62873	Sterimol/B2: 3.29477	Sterimol/B3: 3.85869
Sterimol/B4: 6.5775	Sterimol/L: 17.7881

Surface and Volume Properties
Accessible surface: 571.365	Positive charged surface: 350.61	Negative charged surface: 209.935	Volume: 299.5
Hydrophobic surface: 462.435	Hydrophilic surface: 108.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.