MMsINC Database Search


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MMsINC code: MMs00384211

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O(CC#N)c1ccccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H14N4O/c1-13-6-7-16-17(10-13)23-19(22-16)15(12-21)11-14-4-2-3-5-18(14)24-9-8-20/h2-7,10-11H,9H2,1H3,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3752 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.17231	SlogP: 3.83789	Reactive groups: 0

Topological Properties
Globularity: 0.0206835	Sterimol/B1: 2.95949	Sterimol/B2: 3.06953	Sterimol/B3: 5.16166
Sterimol/B4: 6.83757	Sterimol/L: 16.9117

Surface and Volume Properties
Accessible surface: 589.892	Positive charged surface: 330.238	Negative charged surface: 259.654	Volume: 305.875
Hydrophobic surface: 402.202	Hydrophilic surface: 187.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.