MMsINC Database Search


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MMsINC code: MMs03893632

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ncccc1C

InChI:

InChI=1/C18H17N3O2/c1-10-5-4-8-19-15(10)17-16-12(9-14(21-17)18(22)23)11-6-2-3-7-13(11)20-16/h2-8,14,17,20-21H,9H2,1H3,(H,22,23)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7236 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.57106	SlogP: 2.65509	Reactive groups: 0

Topological Properties
Globularity: 0.17658	Sterimol/B1: 1.969	Sterimol/B2: 4.65942	Sterimol/B3: 6.78816
Sterimol/B4: 7.96762	Sterimol/L: 13.403

Surface and Volume Properties
Accessible surface: 539.191	Positive charged surface: 332.217	Negative charged surface: 201.784	Volume: 293
Hydrophobic surface: 412.633	Hydrophilic surface: 126.558

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.