MMsINC Database Search


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MMsINC code: MMs02118258

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(N\N=C/2\c3c(N(C)C\2=O)cccc3)cc1

InChI:

InChI=1/C16H15N3O2/c1-19-14-6-4-3-5-13(14)15(16(19)20)18-17-11-7-9-12(21-2)10-8-11/h3-10,17H,1-2H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.795 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.60103	SlogP: 2.4878	Reactive groups: 0

Topological Properties
Globularity: 0.00695066	Sterimol/B1: 2.32525	Sterimol/B2: 2.46726	Sterimol/B3: 2.65297
Sterimol/B4: 7.5599	Sterimol/L: 16.468

Surface and Volume Properties
Accessible surface: 516.822	Positive charged surface: 340.877	Negative charged surface: 175.946	Volume: 269.5
Hydrophobic surface: 443.381	Hydrophilic surface: 73.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.