MMsINC Database Search


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MMsINC code: MMs03153975

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

O(C)c1cc(cc(OC)c1O)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N4O5/c1-22-15(13-5-4-6-14(9-13)23(25)26)11-21-19(22)20-10-12-7-16(27-2)18(24)17(8-12)28-3/h4-9,11,24H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.431 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -4.97343	SlogP: 3.9558	Reactive groups: 0

Topological Properties
Globularity: 0.0892764	Sterimol/B1: 3.39708	Sterimol/B2: 5.74859	Sterimol/B3: 5.86016
Sterimol/B4: 5.8932	Sterimol/L: 18.2245

Surface and Volume Properties
Accessible surface: 652.317	Positive charged surface: 448.545	Negative charged surface: 203.772	Volume: 349.875
Hydrophobic surface: 468.428	Hydrophilic surface: 183.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.