MMsINC Database Search


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MMsINC code: MMs02703687

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2c(n(c1)CC=C)cccc2

InChI:

InChI=1/C19H17N3O2/c1-2-11-22-13-14(15-7-3-5-9-17(15)22)12-20-21-19(24)16-8-4-6-10-18(16)23/h2-10,12-13,23H,1,11H2,(H,21,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.555 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.85634	SlogP: 3.5632	Reactive groups: 0

Topological Properties
Globularity: 0.0153846	Sterimol/B1: 2.2834	Sterimol/B2: 2.45758	Sterimol/B3: 3.70446
Sterimol/B4: 8.09817	Sterimol/L: 18.0263

Surface and Volume Properties
Accessible surface: 596.431	Positive charged surface: 338.659	Negative charged surface: 251.853	Volume: 314.375
Hydrophobic surface: 417.819	Hydrophilic surface: 178.612

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.