MMsINC Database Search


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MMsINC code: MMs01634263

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O1c2c(OCC1CNc1ccc([N+](=O)[O-])cc1C#N)cccc2

InChI:

InChI=1/C16H13N3O4/c17-8-11-7-12(19(20)21)5-6-14(11)18-9-13-10-22-15-3-1-2-4-16(15)23-13/h1-7,13,18H,9-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.91 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -4.36644	SlogP: 2.71838	Reactive groups: 0

Topological Properties
Globularity: 0.0301557	Sterimol/B1: 2.51672	Sterimol/B2: 3.69457	Sterimol/B3: 4.56983
Sterimol/B4: 5.14654	Sterimol/L: 17.4542

Surface and Volume Properties
Accessible surface: 548.855	Positive charged surface: 282.718	Negative charged surface: 266.136	Volume: 279
Hydrophobic surface: 370.774	Hydrophilic surface: 178.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.