MMsINC Database Search


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MMsINC code: MMs01729065

Type: Tautomer
Formula: C₁₅H₁₇N₃O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)Cc1n(ccc1)C)/C

InChI:

InChI=1/C15H17N3O2/c1-11(12-5-7-14(19)8-6-12)16-17-15(20)10-13-4-3-9-18(13)2/h3-9,19H,10H2,1-2H3,(H,17,20)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8148 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.03398	SlogP: 2.17277	Reactive groups: 0

Topological Properties
Globularity: 0.0968879	Sterimol/B1: 2.1634	Sterimol/B2: 3.42704	Sterimol/B3: 4.58083
Sterimol/B4: 7.87	Sterimol/L: 15.0358

Surface and Volume Properties
Accessible surface: 533.291	Positive charged surface: 340.798	Negative charged surface: 192.493	Volume: 269.5
Hydrophobic surface: 406.893	Hydrophilic surface: 126.398

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

search links for this molecule:

Parent related molecule:

MMs01729064
IBS-ZINC00056153