MMsINC Database Search


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MMsINC code: MMs03385333

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

[nH]1cncc1-c1cc(\N=C/c2nc3c(n2Cc2ccccc2)cccc3)ccc1

InChI:

InChI=1/C24H19N5/c1-2-7-18(8-3-1)16-29-23-12-5-4-11-21(23)28-24(29)15-26-20-10-6-9-19(13-20)22-14-25-17-27-22/h1-15,17H,16H2,(H,25,27)/b26-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8297 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -6.22245	SlogP: 5.4917	Reactive groups: 0

Topological Properties
Globularity: 0.155618	Sterimol/B1: 2.53606	Sterimol/B2: 3.09085	Sterimol/B3: 6.14109
Sterimol/B4: 8.56475	Sterimol/L: 16.2323

Surface and Volume Properties
Accessible surface: 630.43	Positive charged surface: 397.286	Negative charged surface: 233.144	Volume: 373.25
Hydrophobic surface: 538.027	Hydrophilic surface: 92.403

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.