MMsINC Database Search


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MMsINC code: MMs01563635

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O(CC)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1

InChI:

InChI=1/C15H13N3O3/c1-2-21-14-6-3-12(4-7-14)17-15-8-5-13(18(19)20)9-11(15)10-16/h3-9,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.498 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.52395	SlogP: 3.60878	Reactive groups: 0

Topological Properties
Globularity: 0.0302064	Sterimol/B1: 2.90865	Sterimol/B2: 2.99722	Sterimol/B3: 4.22102
Sterimol/B4: 6.36212	Sterimol/L: 16.2312

Surface and Volume Properties
Accessible surface: 519.387	Positive charged surface: 267.23	Negative charged surface: 252.157	Volume: 260
Hydrophobic surface: 322.304	Hydrophilic surface: 197.083

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

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Ions/Tautomers related molecules: no related molecules available.