MMsINC Database Search


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MMsINC code: MMs00487843

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13N3O4/c17-10-9-12-1-3-13(4-2-12)18-16(20)11-23-15-7-5-14(6-8-15)19(21)22/h1-8H,9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.158 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -4.63432	SlogP: 2.67835	Reactive groups: 0

Topological Properties
Globularity: 0.0160722	Sterimol/B1: 2.87655	Sterimol/B2: 3.00579	Sterimol/B3: 3.63581
Sterimol/B4: 5.0056	Sterimol/L: 19.9389

Surface and Volume Properties
Accessible surface: 565.775	Positive charged surface: 286.814	Negative charged surface: 278.961	Volume: 283.125
Hydrophobic surface: 353.937	Hydrophilic surface: 211.838

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.