MMsINC Database Search


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MMsINC code: MMs03400925

Type: Tautomer
Formula: C₁₉H₁₉N₃O₄

SMILES:

OC=1N(N(C(=O)C=1CCCC)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,24H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.074 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.81525	SlogP: 4.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0780096	Sterimol/B1: 2.59346	Sterimol/B2: 4.38503	Sterimol/B3: 5.60426
Sterimol/B4: 6.84753	Sterimol/L: 16.8785

Surface and Volume Properties
Accessible surface: 596.312	Positive charged surface: 330.013	Negative charged surface: 266.299	Volume: 330.5
Hydrophobic surface: 431.135	Hydrophilic surface: 165.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03400924
PUBCHEM-ZINC05821903