MMsINC Database Search


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MMsINC code: MMs01619621

Type: Neutral
Formula: C₂₂H₁₄N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccc(\N=C/2\c3c(NC\2=O)cccc3)cc1

InChI:

InChI=1/C22H14N4O2/c27-21-19(15-5-1-3-7-17(15)25-21)23-13-9-11-14(12-10-13)24-20-16-6-2-4-8-18(16)26-22(20)28/h1-12H,(H,23,25,27)(H,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.194 kcal/mol

Physical Properties
Molecular Weight: 366.38 g/mol	logS: -6.53382	SlogP: 3.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0276468	Sterimol/B1: 2.36072	Sterimol/B2: 2.73593	Sterimol/B3: 4.28051
Sterimol/B4: 7.1513	Sterimol/L: 18.1844

Surface and Volume Properties
Accessible surface: 598.232	Positive charged surface: 342.159	Negative charged surface: 256.074	Volume: 334.125
Hydrophobic surface: 422.167	Hydrophilic surface: 176.065

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.