MMsINC Database Search


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MMsINC code: MMs03481880

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1cc(O)ccc1/C(=N/N)/Cc1c2ncccc2ccc1

InChI:

InChI=1/C17H15N3O2/c18-20-15(14-7-6-13(21)10-16(14)22)9-12-4-1-3-11-5-2-8-19-17(11)12/h1-8,10,21-22H,9,18H2/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.602 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.56449	SlogP: 2.55147	Reactive groups: 0

Topological Properties
Globularity: 0.0916892	Sterimol/B1: 2.5086	Sterimol/B2: 2.7916	Sterimol/B3: 5.09688
Sterimol/B4: 7.35332	Sterimol/L: 15.1318

Surface and Volume Properties
Accessible surface: 517.537	Positive charged surface: 337.159	Negative charged surface: 175.567	Volume: 279.5
Hydrophobic surface: 368.118	Hydrophilic surface: 149.419

Pharmacophoric Properties
Hydrogen bond donors: 3	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.