MMsINC Database Search


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MMsINC code: MMs03297285

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N(C)C

InChI:

InChI=1/C16H15N3O/c1-18(2)16-17-14-11-7-6-10-13(14)15(20)19(16)12-8-4-3-5-9-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8229 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.64455	SlogP: 2.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0909967	Sterimol/B1: 2.07579	Sterimol/B2: 3.32387	Sterimol/B3: 3.56742
Sterimol/B4: 7.51462	Sterimol/L: 14.0177

Surface and Volume Properties
Accessible surface: 478.022	Positive charged surface: 315.404	Negative charged surface: 162.619	Volume: 259.875
Hydrophobic surface: 437.709	Hydrophilic surface: 40.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.