MMsINC Database Search


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MMsINC code: MMs00180370

Type: Neutral
Formula: C₁₉H₁₆N₄O₆

SMILES:

O1c2cc(CNc3ncc(n3C)-c3cc4OCOc4cc3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C19H16N4O6/c1-22-14(11-2-3-15-16(4-11)27-9-26-15)8-21-19(22)20-7-12-5-17-18(29-10-28-17)6-13(12)23(24)25/h2-6,8H,7,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.341 kcal/mol

Physical Properties
Molecular Weight: 396.359 g/mol	logS: -5.14482	SlogP: 3.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0589912	Sterimol/B1: 2.92641	Sterimol/B2: 3.41209	Sterimol/B3: 5.68479
Sterimol/B4: 5.9298	Sterimol/L: 19.4138

Surface and Volume Properties
Accessible surface: 616.778	Positive charged surface: 401.717	Negative charged surface: 215.061	Volume: 338.875
Hydrophobic surface: 408.406	Hydrophilic surface: 208.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.