MMsINC Database Search


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MMsINC code: MMs03807666

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(c1ccc(cc1O)\C=N\NC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C19H15N3O3/c23-17-12-14(6-7-18(17)25-16-4-2-1-3-5-16)13-21-22-19(24)15-8-10-20-11-9-15/h1-13,23H,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.241 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -3.70077	SlogP: 3.3434	Reactive groups: 0

Topological Properties
Globularity: 0.022621	Sterimol/B1: 2.44993	Sterimol/B2: 3.48146	Sterimol/B3: 3.65141
Sterimol/B4: 7.87532	Sterimol/L: 18.493

Surface and Volume Properties
Accessible surface: 604.085	Positive charged surface: 377.799	Negative charged surface: 226.286	Volume: 312.5
Hydrophobic surface: 460.953	Hydrophilic surface: 143.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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.