MMsINC Database Search


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MMsINC code: MMs00572987

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H16N4O2/c1-11-13(14-4-2-3-5-15(14)19-11)8-9-17-16-7-6-12(10-18-16)20(21)22/h2-7,10,19H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0426 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.45735	SlogP: 3.43409	Reactive groups: 0

Topological Properties
Globularity: 0.0878035	Sterimol/B1: 2.11578	Sterimol/B2: 3.59436	Sterimol/B3: 3.99504
Sterimol/B4: 8.22793	Sterimol/L: 16.6555

Surface and Volume Properties
Accessible surface: 540.025	Positive charged surface: 301.572	Negative charged surface: 233.459	Volume: 280.75
Hydrophobic surface: 382.781	Hydrophilic surface: 157.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.