MMsINC Database Search


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MMsINC code: MMs03153841

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C)c1c(cccc1OC)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N4O4/c1-22-16(13-6-4-8-15(10-13)23(24)25)12-21-19(22)20-11-14-7-5-9-17(26-2)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)=104.12 kcal/mol

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

Topological Properties
Globularity: 0.0728743	Sterimol/B1: 3.86644	Sterimol/B2: 4.10773	Sterimol/B3: 5.7198
Sterimol/B4: 5.73173	Sterimol/L: 18.3758

Surface and Volume Properties
Accessible surface: 629.678	Positive charged surface: 418.404	Negative charged surface: 211.274	Volume: 344.125
Hydrophobic surface: 501.807	Hydrophilic surface: 127.871

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.