MMsINC Database Search


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MMsINC code: MMs01237157

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(n1nc(Nc2ccccc2)cc1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5217 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.11511	SlogP: 3.62362	Reactive groups: 0

Topological Properties
Globularity: 0.0341599	Sterimol/B1: 2.38074	Sterimol/B2: 2.7224	Sterimol/B3: 2.83353
Sterimol/B4: 9.76843	Sterimol/L: 12.9782

Surface and Volume Properties
Accessible surface: 497.253	Positive charged surface: 275.058	Negative charged surface: 222.195	Volume: 273.375
Hydrophobic surface: 430.208	Hydrophilic surface: 67.045

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.