MMsINC Database Search


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MMsINC code: MMs01250587

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

Oc1ccc(cc1)/C(/NNC(=O)Cc1n(ccc1)C)=C\C

InChI:

InChI=1/C16H19N3O2/c1-3-15(12-6-8-14(20)9-7-12)17-18-16(21)11-13-5-4-10-19(13)2/h3-10,17,20H,11H2,1-2H3,(H,18,21)/b15-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.487 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -1.7646	SlogP: 2.31417	Reactive groups: 0

Topological Properties
Globularity: 0.0761955	Sterimol/B1: 2.50665	Sterimol/B2: 3.30542	Sterimol/B3: 4.6559
Sterimol/B4: 7.08985	Sterimol/L: 16.5231

Surface and Volume Properties
Accessible surface: 561.902	Positive charged surface: 360.141	Negative charged surface: 201.761	Volume: 285.625
Hydrophobic surface: 419.073	Hydrophilic surface: 142.829

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.