MMsINC Database Search


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MMsINC code: MMs01073028

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1N(\N=C\c2c3c([nH]c2)cccc3)C(=CC(=C1)C)C

InChI:

InChI=1/C16H15N3O/c1-11-7-12(2)19(16(20)8-11)18-10-13-9-17-15-6-4-3-5-14(13)15/h3-10,17H,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5602 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.51795	SlogP: 3.1941	Reactive groups: 0

Topological Properties
Globularity: 0.0749334	Sterimol/B1: 3.02515	Sterimol/B2: 4.23136	Sterimol/B3: 4.4798
Sterimol/B4: 4.50911	Sterimol/L: 15.4918

Surface and Volume Properties
Accessible surface: 509.678	Positive charged surface: 281.156	Negative charged surface: 223.393	Volume: 264.75
Hydrophobic surface: 413.72	Hydrophilic surface: 95.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.