MMsINC Database Search


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MMsINC code: MMs00586442

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccccc2OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.277 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -7.1724	SlogP: 4.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0267749	Sterimol/B1: 2.08899	Sterimol/B2: 2.14743	Sterimol/B3: 4.26675
Sterimol/B4: 9.64471	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 611.204	Positive charged surface: 390.727	Negative charged surface: 220.477	Volume: 320
Hydrophobic surface: 512.903	Hydrophilic surface: 98.301

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.