MMsINC Database Search


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MMsINC code: MMs02886636

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

ONc1ccc(-n2c3c(c4c2cncc4)cccc3)cc1

InChI:

InChI=1/C17H13N3O/c21-19-12-5-7-13(8-6-12)20-16-4-2-1-3-14(16)15-9-10-18-11-17(15)20/h1-11,19,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4621 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -3.50546	SlogP: 3.9798	Reactive groups: 0

Topological Properties
Globularity: 0.060291	Sterimol/B1: 2.94408	Sterimol/B2: 3.25328	Sterimol/B3: 3.48686
Sterimol/B4: 8.30913	Sterimol/L: 14.2525

Surface and Volume Properties
Accessible surface: 497.306	Positive charged surface: 297.652	Negative charged surface: 188.798	Volume: 265.625
Hydrophobic surface: 398.405	Hydrophilic surface: 98.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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.