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MMsINC code: MMs00070265

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.965 kcal/mol

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

Topological Properties
Globularity: 0.106475	Sterimol/B1: 2.07837	Sterimol/B2: 3.4639	Sterimol/B3: 6.04367
Sterimol/B4: 9.07342	Sterimol/L: 13.4821

Surface and Volume Properties
Accessible surface: 559.898	Positive charged surface: 312.677	Negative charged surface: 235.817	Volume: 297
Hydrophobic surface: 425.594	Hydrophilic surface: 134.304

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

MMs00070266
ASINEX-ZINC00076957