MMsINC Database Search


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MMsINC code: MMs01319667

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/N=C/c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H14N4O2/c1-11(22)19-13-8-6-12(7-9-13)10-18-21-16-14-4-2-3-5-15(14)20-17(16)23/h2-10H,1H3,(H,19,22)(H,20,21,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.68 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.35208	SlogP: 2.4203	Reactive groups: 0

Topological Properties
Globularity: 0.00554151	Sterimol/B1: 2.54508	Sterimol/B2: 2.57904	Sterimol/B3: 3.52067
Sterimol/B4: 6.94271	Sterimol/L: 16.7302

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 319.524	Negative charged surface: 236.267	Volume: 286.75
Hydrophobic surface: 374.088	Hydrophilic surface: 181.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.