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MMsINC code: MMs00070267

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)C(Nc1nc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C18H17N3O2/c1-2-14(18(22)23)19-17-13-10-6-7-11-15(13)20-16(21-17)12-8-4-3-5-9-12/h3-11,14H,2H2,1H3,(H,22,23)(H,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8969 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.45262	SlogP: 3.5719	Reactive groups: 0

Topological Properties
Globularity: 0.106444	Sterimol/B1: 2.07833	Sterimol/B2: 3.46617	Sterimol/B3: 6.04308
Sterimol/B4: 9.0716	Sterimol/L: 13.4831

Surface and Volume Properties
Accessible surface: 559.872	Positive charged surface: 313.371	Negative charged surface: 235.082	Volume: 296.875
Hydrophobic surface: 424.704	Hydrophilic surface: 135.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00070268
ASINEX-ZINC00076958