MMsINC Database Search


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MMsINC code: MMs01740983

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O(C)c1cc(/C(=C\c2c3c([nH]c2)cccc3)/C#N)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H15N3O4/c1-25-18-8-15(17(22(23)24)9-19(18)26-2)12(10-20)7-13-11-21-16-6-4-3-5-14(13)16/h3-9,11,21H,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.796 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -5.20001	SlogP: 4.15748	Reactive groups: 0

Topological Properties
Globularity: 0.122043	Sterimol/B1: 2.37955	Sterimol/B2: 4.65977	Sterimol/B3: 5.45274
Sterimol/B4: 9.1041	Sterimol/L: 17.1782

Surface and Volume Properties
Accessible surface: 593.051	Positive charged surface: 340.229	Negative charged surface: 247.266	Volume: 319.5
Hydrophobic surface: 416.408	Hydrophilic surface: 176.643

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.