MMsINC Database Search


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MMsINC code: MMs00112113

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2c(nc1-c1ccncc1)cc(NC(=O)c1ccccc1OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.883 kcal/mol

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

Topological Properties
Globularity: 0.0165523	Sterimol/B1: 2.2133	Sterimol/B2: 2.27654	Sterimol/B3: 3.74457
Sterimol/B4: 8.36563	Sterimol/L: 19.1666

Surface and Volume Properties
Accessible surface: 600.461	Positive charged surface: 404.556	Negative charged surface: 195.906	Volume: 321.625
Hydrophobic surface: 510.407	Hydrophilic surface: 90.054

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.