MMsINC Database Search


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MMsINC code: MMs01731870

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1cc2n(c(\C=C/N(C)C)c([N+](=O)[O-])c2cc1)-c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-19(2)11-10-16-18(21(23)24)15-9-8-14(22)12-17(15)20(16)13-6-4-3-5-7-13/h3-12,22H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.095 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.11787	SlogP: 3.7766	Reactive groups: 0

Topological Properties
Globularity: 0.105976	Sterimol/B1: 2.92476	Sterimol/B2: 4.2283	Sterimol/B3: 6.02194
Sterimol/B4: 6.66407	Sterimol/L: 14.604

Surface and Volume Properties
Accessible surface: 569.583	Positive charged surface: 335.482	Negative charged surface: 229.202	Volume: 309.375
Hydrophobic surface: 444.188	Hydrophilic surface: 125.395

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