MMsINC Database Search


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MMsINC code: MMs03592353

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C(N=NC(=C)c1ccc(N(O)O)cc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H17N5O3/c1-10(11-6-8-12(9-7-11)21(23)24)17-20-16(22)15-13-4-2-3-5-14(13)18-19-15/h6-9,23-24H,1-5H2,(H,18,19)/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.73 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.12028	SlogP: 3.13654	Reactive groups: 1

Topological Properties
Globularity: 0.00715535	Sterimol/B1: 2.13528	Sterimol/B2: 2.91873	Sterimol/B3: 2.99367
Sterimol/B4: 6.8693	Sterimol/L: 19.5456

Surface and Volume Properties
Accessible surface: 585.979	Positive charged surface: 360.781	Negative charged surface: 225.198	Volume: 297.625
Hydrophobic surface: 348.396	Hydrophilic surface: 237.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.