MMsINC Database Search


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MMsINC code: MMs01633133

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(CCNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1OC

InChI:

InChI=1/C16H15N3O4/c1-22-15-4-2-3-5-16(15)23-9-8-18-14-7-6-13(19(20)21)10-12(14)11-17/h2-7,10,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.385 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.2176	SlogP: 2.96598	Reactive groups: 0

Topological Properties
Globularity: 0.0642264	Sterimol/B1: 2.18767	Sterimol/B2: 2.30094	Sterimol/B3: 5.84427
Sterimol/B4: 6.93547	Sterimol/L: 17.2892

Surface and Volume Properties
Accessible surface: 575.687	Positive charged surface: 329.145	Negative charged surface: 246.542	Volume: 289.75
Hydrophobic surface: 399.318	Hydrophilic surface: 176.369

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.