MMsINC Database Search


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MMsINC code: MMs02702749

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(OC)cc2

InChI:

InChI=1/C20H15N3O3/c1-25-16-7-8-18-17(11-16)23-20(26-18)13-4-2-6-15(10-13)22-19(24)14-5-3-9-21-12-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3909 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.46278	SlogP: 4.1507	Reactive groups: 0

Topological Properties
Globularity: 0.00951958	Sterimol/B1: 2.64633	Sterimol/B2: 2.80548	Sterimol/B3: 3.82478
Sterimol/B4: 8.06375	Sterimol/L: 19.7457

Surface and Volume Properties
Accessible surface: 610.53	Positive charged surface: 400.118	Negative charged surface: 210.413	Volume: 319.75
Hydrophobic surface: 506.322	Hydrophilic surface: 104.208

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.