MMsINC Database Search


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MMsINC code: MMs00659074

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

OC(Cn1c2c(cccc2)cc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C18H17N3O/c22-15(11-20-10-9-14-5-1-3-7-17(14)20)12-21-13-19-16-6-2-4-8-18(16)21/h1-10,13,15,22H,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7554 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.4743	SlogP: 3.5849	Reactive groups: 0

Topological Properties
Globularity: 0.0921642	Sterimol/B1: 2.21673	Sterimol/B2: 4.08818	Sterimol/B3: 5.03144
Sterimol/B4: 5.47512	Sterimol/L: 15.5553

Surface and Volume Properties
Accessible surface: 536.528	Positive charged surface: 314.846	Negative charged surface: 215.839	Volume: 292.125
Hydrophobic surface: 471.05	Hydrophilic surface: 65.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.