MMsINC Database Search


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MMsINC code: MMs00180295

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C)c1ccc(OC)cc1CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N4O4/c1-22-17(13-5-4-6-15(9-13)23(24)25)12-21-19(22)20-11-14-10-16(26-2)7-8-18(14)27-3/h4-10,12H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8189 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -5.33538	SlogP: 4.2502	Reactive groups: 0

Topological Properties
Globularity: 0.0877919	Sterimol/B1: 2.9782	Sterimol/B2: 4.37266	Sterimol/B3: 4.68403
Sterimol/B4: 5.32138	Sterimol/L: 18.5813

Surface and Volume Properties
Accessible surface: 637.276	Positive charged surface: 432.283	Negative charged surface: 204.993	Volume: 342.5
Hydrophobic surface: 508.159	Hydrophilic surface: 129.117

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.