MMsINC Database Search


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MMsINC code: MMs00559629

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O=C1N(Cc2cc(ccc2)\C(=N\O)\c2ccncc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H15N3O3/c25-20-17-6-1-2-7-18(17)21(26)24(20)13-14-4-3-5-16(12-14)19(23-27)15-8-10-22-11-9-15/h1-12,27H,13H2/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2056 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -4.33252	SlogP: 3.3708	Reactive groups: 0

Topological Properties
Globularity: 0.169816	Sterimol/B1: 2.40004	Sterimol/B2: 4.23569	Sterimol/B3: 5.18469
Sterimol/B4: 7.22558	Sterimol/L: 16.0637

Surface and Volume Properties
Accessible surface: 595.8	Positive charged surface: 366.873	Negative charged surface: 228.927	Volume: 330.375
Hydrophobic surface: 436.306	Hydrophilic surface: 159.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.