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MMsINC code: MMs00439154

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C\C=C/C

InChI:

InChI=1/C18H17N3O/c1-2-3-8-17(22)19-14-11-9-13(10-12-14)18-20-15-6-4-5-7-16(15)21-18/h2-7,9-12H,8H2,1H3,(H,19,22)(H,20,21)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6918 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.71433	SlogP: 4.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0169839	Sterimol/B1: 2.07454	Sterimol/B2: 3.34754	Sterimol/B3: 4.59058
Sterimol/B4: 5.50641	Sterimol/L: 19.0923

Surface and Volume Properties
Accessible surface: 569.109	Positive charged surface: 342.876	Negative charged surface: 226.233	Volume: 291.875
Hydrophobic surface: 462.354	Hydrophilic surface: 106.755

Pharmacophoric Properties
Hydrogen bond donors: 3	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.