MMsINC Database Search


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MMsINC code: MMs00270124

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1nc(nc1-c1ccncc1)-c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C16H15N3O3/c1-3-21-13-5-4-12(10-14(13)20-2)15-18-16(22-19-15)11-6-8-17-9-7-11/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9049 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -5.2074	SlogP: 3.2059	Reactive groups: 0

Topological Properties
Globularity: 0.00658428	Sterimol/B1: 2.37653	Sterimol/B2: 2.37891	Sterimol/B3: 2.79043
Sterimol/B4: 7.57077	Sterimol/L: 17.6491

Surface and Volume Properties
Accessible surface: 555.774	Positive charged surface: 390.859	Negative charged surface: 164.915	Volume: 279.125
Hydrophobic surface: 451.089	Hydrophilic surface: 104.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.