MMsINC Database Search


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MMsINC code: MMs01747197

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O(c1ccccc1)c1nc(cc(n1)C#N)-c1ccccc1

InChI:

InChI=1/C17H11N3O/c18-12-14-11-16(13-7-3-1-4-8-13)20-17(19-14)21-15-9-5-2-6-10-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0964 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -5.57122	SlogP: 3.80758	Reactive groups: 0

Topological Properties
Globularity: 0.0432255	Sterimol/B1: 3.49182	Sterimol/B2: 3.51989	Sterimol/B3: 3.57275
Sterimol/B4: 7.08661	Sterimol/L: 16.2963

Surface and Volume Properties
Accessible surface: 525.714	Positive charged surface: 266.554	Negative charged surface: 253.625	Volume: 267.5
Hydrophobic surface: 409.715	Hydrophilic surface: 115.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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.