MMsINC Database Search


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MMsINC code: MMs01641799

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C17H11N3O/c18-11-13-7-5-12(6-8-13)9-10-16-19-15-4-2-1-3-14(15)17(21)20-16/h1-10H,(H,19,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9893 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -4.8161	SlogP: 3.04508	Reactive groups: 0

Topological Properties
Globularity: 2.52905e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.10248	Sterimol/B3: 3.60246
Sterimol/B4: 5.43712	Sterimol/L: 18.1852

Surface and Volume Properties
Accessible surface: 517.37	Positive charged surface: 258.705	Negative charged surface: 258.665	Volume: 264.5
Hydrophobic surface: 353.625	Hydrophilic surface: 163.745

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.