MMsINC Database Search


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MMsINC code: MMs01694237

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccccc1C(NC(=O)c1cc2nc[nH]c2cc1)C

InChI:

InChI=1/C17H17N3O2/c1-11(13-5-3-4-6-16(13)22-2)20-17(21)12-7-8-14-15(9-12)19-10-18-14/h3-11H,1-2H3,(H,18,19)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9584 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.0962	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0527433	Sterimol/B1: 2.17234	Sterimol/B2: 2.94215	Sterimol/B3: 5.46736
Sterimol/B4: 6.39543	Sterimol/L: 16.8617

Surface and Volume Properties
Accessible surface: 542.938	Positive charged surface: 357.228	Negative charged surface: 185.71	Volume: 286
Hydrophobic surface: 435.701	Hydrophilic surface: 107.237

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: no related molecules available.