MMsINC Database Search


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MMsINC code: MMs00835776

Type: Neutral
Formula: C₂₁H₁₄N₄O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C#N

InChI:

InChI=1/C21H14N4O/c22-13-14-9-11-15(12-10-14)21(26)25-17-6-2-1-5-16(17)20-23-18-7-3-4-8-19(18)24-20/h1-12H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9503 kcal/mol

Physical Properties
Molecular Weight: 338.37 g/mol	logS: -6.81116	SlogP: 4.35388	Reactive groups: 0

Topological Properties
Globularity: 0.0191414	Sterimol/B1: 2.57907	Sterimol/B2: 2.75475	Sterimol/B3: 3.01394
Sterimol/B4: 10.7281	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 580.221	Positive charged surface: 301.526	Negative charged surface: 278.695	Volume: 320.375
Hydrophobic surface: 443.584	Hydrophilic surface: 136.637

Pharmacophoric Properties
Hydrogen bond donors: 3	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.