MMsINC Database Search


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MMsINC code: MMs00994554

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O2/c22-17(18(23)21-14-6-2-1-3-7-14)19-11-10-13-12-20-16-9-5-4-8-15(13)16/h1-9,12,20H,10-11H2,(H,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5388 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.87881	SlogP: 2.46527	Reactive groups: 0

Topological Properties
Globularity: 0.0382416	Sterimol/B1: 2.97999	Sterimol/B2: 3.77763	Sterimol/B3: 4.2838
Sterimol/B4: 5.03431	Sterimol/L: 19.1332

Surface and Volume Properties
Accessible surface: 576.647	Positive charged surface: 341.687	Negative charged surface: 230.4	Volume: 298.375
Hydrophobic surface: 430.011	Hydrophilic surface: 146.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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.