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MMsINC code: MMs00180372

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H16N4O4/c1-21-15(13-5-6-16-17(8-13)26-11-25-16)10-20-18(21)19-9-12-3-2-4-14(7-12)22(23)24/h2-8,10H,9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.593 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -5.18972	SlogP: 3.9617	Reactive groups: 0

Topological Properties
Globularity: 0.052411	Sterimol/B1: 2.67348	Sterimol/B2: 4.29419	Sterimol/B3: 4.62083
Sterimol/B4: 5.93038	Sterimol/L: 18.7246

Surface and Volume Properties
Accessible surface: 593.598	Positive charged surface: 361.207	Negative charged surface: 232.391	Volume: 314
Hydrophobic surface: 415.724	Hydrophilic surface: 177.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.