MMsINC Database Search


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MMsINC code: MMs02628408

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)\C=N\Oc1ncnc2c1cccc2

InChI:

InChI=1/C17H15N3O3/c1-21-15-8-7-12(9-16(15)22-2)10-20-23-17-13-5-3-4-6-14(13)18-11-19-17/h3-11H,1-2H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.737 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.51243	SlogP: 3.0599	Reactive groups: 0

Topological Properties
Globularity: 0.103378	Sterimol/B1: 1.969	Sterimol/B2: 4.43898	Sterimol/B3: 5.40213
Sterimol/B4: 7.56846	Sterimol/L: 15.8218

Surface and Volume Properties
Accessible surface: 576.042	Positive charged surface: 405.579	Negative charged surface: 165.992	Volume: 291
Hydrophobic surface: 460.246	Hydrophilic surface: 115.796

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.