MMsINC Database Search


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MMsINC code: MMs02428543

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(Nc1ccc(cc1)/C(=N/O)/C(=N/O)/C)c1ccccc1

InChI:

InChI=1/C16H15N3O3/c1-11(18-21)15(19-22)12-7-9-14(10-8-12)17-16(20)13-5-3-2-4-6-13/h2-10,21-22H,1H3,(H,17,20)/b18-11-,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.113 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.62893	SlogP: 2.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0468614	Sterimol/B1: 2.94701	Sterimol/B2: 2.99686	Sterimol/B3: 3.68263
Sterimol/B4: 5.04425	Sterimol/L: 17.3814

Surface and Volume Properties
Accessible surface: 548.025	Positive charged surface: 323.232	Negative charged surface: 224.793	Volume: 278.875
Hydrophobic surface: 388.34	Hydrophilic surface: 159.685

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.