MMsINC Database Search


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MMsINC code: MMs00831749

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.749 kcal/mol

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

Topological Properties
Globularity: 0.00770818	Sterimol/B1: 2.48524	Sterimol/B2: 3.173	Sterimol/B3: 3.22621
Sterimol/B4: 4.80557	Sterimol/L: 21.9453

Surface and Volume Properties
Accessible surface: 611.592	Positive charged surface: 381.444	Negative charged surface: 230.148	Volume: 322.125
Hydrophobic surface: 501.161	Hydrophilic surface: 110.431

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.