MMsINC Database Search


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MMsINC code: MMs00166359

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2nc([nH]c2cc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H15N3O2/c1-10(20)17-12-5-3-11(4-6-12)16-18-14-8-7-13(21-2)9-15(14)19-16/h3-9H,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6403 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.75007	SlogP: 3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.00630481	Sterimol/B1: 2.50752	Sterimol/B2: 2.55214	Sterimol/B3: 3.73778
Sterimol/B4: 4.38124	Sterimol/L: 19.121

Surface and Volume Properties
Accessible surface: 524.561	Positive charged surface: 338.721	Negative charged surface: 185.841	Volume: 268.875
Hydrophobic surface: 427.638	Hydrophilic surface: 96.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.