MMsINC Database Search


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MMsINC code: MMs03432426

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1nc(nc2c1cccc2)Cc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C20H17N3O/c1-12-7-8-18-16(9-12)14(10-13(2)21-18)11-19-22-17-6-4-3-5-15(17)20(24)23-19/h3-10H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9968 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.09433	SlogP: 4.09121	Reactive groups: 0

Topological Properties
Globularity: 0.108134	Sterimol/B1: 1.969	Sterimol/B2: 3.58685	Sterimol/B3: 3.97992
Sterimol/B4: 9.87303	Sterimol/L: 13.8853

Surface and Volume Properties
Accessible surface: 567.907	Positive charged surface: 349.514	Negative charged surface: 208.884	Volume: 309.5
Hydrophobic surface: 474.675	Hydrophilic surface: 93.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.