MMsINC Database Search


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MMsINC code: MMs01291164

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\c1cnc(nc1)-c1ccccc1

InChI:

InChI=1/C18H13N3O2/c1-2-4-14(5-3-1)18-20-10-15(11-21-18)19-9-13-6-7-16-17(8-13)23-12-22-16/h1-11H,12H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1985 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.85324	SlogP: 3.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0147241	Sterimol/B1: 2.89126	Sterimol/B2: 3.0604	Sterimol/B3: 3.44481
Sterimol/B4: 4.39858	Sterimol/L: 19.846

Surface and Volume Properties
Accessible surface: 556.43	Positive charged surface: 360.516	Negative charged surface: 190.378	Volume: 288.375
Hydrophobic surface: 462.952	Hydrophilic surface: 93.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.