MMsINC Database Search


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MMsINC code: MMs01765244

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2CCC)cccc1

InChI:

InChI=1/C19H17N3O2/c1-2-9-21-15-5-3-4-6-16(15)22-11-14(20-19(21)22)13-7-8-17-18(10-13)24-12-23-17/h3-8,10-11H,2,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5562 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.29374	SlogP: 4.1295	Reactive groups: 0

Topological Properties
Globularity: 0.0190246	Sterimol/B1: 2.01487	Sterimol/B2: 2.4313	Sterimol/B3: 3.20371
Sterimol/B4: 9.61167	Sterimol/L: 16.617

Surface and Volume Properties
Accessible surface: 569.199	Positive charged surface: 363.269	Negative charged surface: 205.93	Volume: 306.5
Hydrophobic surface: 450.672	Hydrophilic surface: 118.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.