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MMsINC code: MMs00452161

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)CCC(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C18H16N4O4/c23-15(19-16(18(25)26)12-6-2-1-3-7-12)10-11-22-17(24)13-8-4-5-9-14(13)20-21-22/h1-9,16H,10-11H2,(H,19,23)(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5426 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -3.57295	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0538762	Sterimol/B1: 2.28521	Sterimol/B2: 3.33947	Sterimol/B3: 3.97827
Sterimol/B4: 7.06003	Sterimol/L: 18.2352

Surface and Volume Properties
Accessible surface: 611.013	Positive charged surface: 325.283	Negative charged surface: 285.729	Volume: 317.125
Hydrophobic surface: 461.76	Hydrophilic surface: 149.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00452162
AURORAFEINCHEMIE-ZINC02241226