MMsINC Database Search


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MMsINC code: MMs02148005

Type: Neutral
Formula: C₂₁H₁₄N₄O₂

SMILES:

O(c1c(cccc1C#N)C#N)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C21H14N4O2/c22-13-15-5-4-6-16(14-23)20(15)27-19-11-9-18(10-12-19)25-21(26)24-17-7-2-1-3-8-17/h1-12H,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7792 kcal/mol

Physical Properties
Molecular Weight: 354.369 g/mol	logS: -5.73662	SlogP: 4.86627	Reactive groups: 0

Topological Properties
Globularity: 0.0480975	Sterimol/B1: 3.54526	Sterimol/B2: 4.06635	Sterimol/B3: 4.59936
Sterimol/B4: 5.46605	Sterimol/L: 18.8264

Surface and Volume Properties
Accessible surface: 623.451	Positive charged surface: 325.007	Negative charged surface: 298.444	Volume: 335.25
Hydrophobic surface: 430.206	Hydrophilic surface: 193.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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.