MMsINC Database Search


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MMsINC code: MMs03432528

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1nc(nc2c1cccc2)Cc1cc(nc2c1cccc2C)C

InChI:

InChI=1/C20H17N3O/c1-12-6-5-8-15-14(10-13(2)21-19(12)15)11-18-22-17-9-4-3-7-16(17)20(24)23-18/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)=79.6927 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.78088	SlogP: 4.09121	Reactive groups: 0

Topological Properties
Globularity: 0.120733	Sterimol/B1: 2.1898	Sterimol/B2: 4.55252	Sterimol/B3: 5.79135
Sterimol/B4: 6.36124	Sterimol/L: 15.1033

Surface and Volume Properties
Accessible surface: 573.865	Positive charged surface: 355.079	Negative charged surface: 209.055	Volume: 308.375
Hydrophobic surface: 481.036	Hydrophilic surface: 92.829

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.