MMsINC Database Search


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MMsINC code: MMs02931900

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

Oc1c2ncccc2c([N+](=O)[O-])cc1C(NC(=O)C(C)C)c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-12(2)20(25)22-17(13-7-4-3-5-8-13)15-11-16(23(26)27)14-9-6-10-21-18(14)19(15)24/h3-12,17,24H,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.393 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.72663	SlogP: 3.8057	Reactive groups: 0

Topological Properties
Globularity: 0.186197	Sterimol/B1: 3.33159	Sterimol/B2: 3.92908	Sterimol/B3: 4.87541
Sterimol/B4: 8.21014	Sterimol/L: 15.3462

Surface and Volume Properties
Accessible surface: 600.607	Positive charged surface: 330.719	Negative charged surface: 263.966	Volume: 338
Hydrophobic surface: 414.262	Hydrophilic surface: 186.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.