MMsINC Database Search


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MMsINC code: MMs03188372

Type: Neutral
Formula: C₂₃H₁₉N₅O

SMILES:

O=C(Nn1c(C)c(cc1C)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C23H19N5O/c1-15-12-18(16(2)28(15)27-23(29)17-8-4-3-5-9-17)13-19(14-24)22-25-20-10-6-7-11-21(20)26-22/h3-13H,1-2H3,(H,25,26)(H,27,29)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9209 kcal/mol

Physical Properties
Molecular Weight: 381.439 g/mol	logS: -5.28704	SlogP: 4.42932	Reactive groups: 0

Topological Properties
Globularity: 0.0870828	Sterimol/B1: 2.45117	Sterimol/B2: 4.71419	Sterimol/B3: 5.9932
Sterimol/B4: 7.51159	Sterimol/L: 17.4996

Surface and Volume Properties
Accessible surface: 643.516	Positive charged surface: 356.378	Negative charged surface: 287.138	Volume: 371.875
Hydrophobic surface: 518.555	Hydrophilic surface: 124.961

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.