MMsINC Database Search


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MMsINC code: MMs02638553

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

Oc1cc(O)ccc1\C=N\c1cc2nc(n(c2cc1)C)CO

InChI:

InChI=1/C16H15N3O3/c1-19-14-5-3-11(6-13(14)18-16(19)9-20)17-8-10-2-4-12(21)7-15(10)22/h2-8,20-22H,9H2,1H3/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2299 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.50227	SlogP: 2.853	Reactive groups: 0

Topological Properties
Globularity: 0.0252367	Sterimol/B1: 2.42808	Sterimol/B2: 2.43068	Sterimol/B3: 3.81336
Sterimol/B4: 5.4351	Sterimol/L: 17.8878

Surface and Volume Properties
Accessible surface: 546.492	Positive charged surface: 366.351	Negative charged surface: 180.141	Volume: 278.125
Hydrophobic surface: 354.257	Hydrophilic surface: 192.235

Pharmacophoric Properties
Hydrogen bond donors: 3	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.