MMsINC Database Search


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MMsINC code: MMs02678992

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(N)cc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H15N3O/c1-11-10-15(14-4-2-3-5-16(14)19-11)17(21)20-13-8-6-12(18)7-9-13/h2-10H,18H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6587 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.97768	SlogP: 3.37772	Reactive groups: 0

Topological Properties
Globularity: 0.016016	Sterimol/B1: 2.12422	Sterimol/B2: 2.54113	Sterimol/B3: 2.91822
Sterimol/B4: 8.88012	Sterimol/L: 15.6288

Surface and Volume Properties
Accessible surface: 514.979	Positive charged surface: 309.121	Negative charged surface: 200.822	Volume: 271.125
Hydrophobic surface: 409.999	Hydrophilic surface: 104.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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.