MMsINC Database Search


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MMsINC code: MMs01463996

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(c1ccccc1OC)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H15N3O2/c1-24-17-10-4-5-11-18(17)25-20-15-8-2-3-9-16(15)22-19(23-20)14-7-6-12-21-13-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3378 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.70629	SlogP: 4.4927	Reactive groups: 0

Topological Properties
Globularity: 0.212891	Sterimol/B1: 2.37449	Sterimol/B2: 3.05471	Sterimol/B3: 7.25352
Sterimol/B4: 9.50034	Sterimol/L: 14.105

Surface and Volume Properties
Accessible surface: 575.504	Positive charged surface: 377.223	Negative charged surface: 187.433	Volume: 314.625
Hydrophobic surface: 530.153	Hydrophilic surface: 45.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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.