MMsINC Database Search


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MMsINC code: MMs01744948

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(c1cc(OC)ccc1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3386 kcal/mol

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

Topological Properties
Globularity: 0.0900678	Sterimol/B1: 2.43339	Sterimol/B2: 4.99681	Sterimol/B3: 5.67653
Sterimol/B4: 7.59089	Sterimol/L: 14.9226

Surface and Volume Properties
Accessible surface: 576.249	Positive charged surface: 380.103	Negative charged surface: 185.887	Volume: 315
Hydrophobic surface: 520.524	Hydrophilic surface: 55.725

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.