MMsINC Database Search


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MMsINC code: MMs02444602

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(\N=C/c2c3c([nH]c2)cccc3)C(=CC(C)=C1C#N)C

InChI:

InChI=1/C17H14N4O/c1-11-7-12(2)21(17(22)15(11)8-18)20-10-13-9-19-16-6-4-3-5-14(13)16/h3-7,9-10,19H,1-2H3/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.426 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.90491	SlogP: 3.08788	Reactive groups: 0

Topological Properties
Globularity: 0.1273	Sterimol/B1: 2.85574	Sterimol/B2: 3.40184	Sterimol/B3: 4.76439
Sterimol/B4: 6.76016	Sterimol/L: 14.1117

Surface and Volume Properties
Accessible surface: 508.546	Positive charged surface: 271.975	Negative charged surface: 230.696	Volume: 279.625
Hydrophobic surface: 357.405	Hydrophilic surface: 151.141

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.