MMsINC Database Search


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MMsINC code: MMs02806569

Type: Neutral
Formula: C₂₄H₁₉N₅

SMILES:

n1cnc2n(cc(c2c1NCc1cccnc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.19 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -6.57643	SlogP: 5.361	Reactive groups: 0

Topological Properties
Globularity: 0.0601385	Sterimol/B1: 2.43405	Sterimol/B2: 3.58839	Sterimol/B3: 3.64832
Sterimol/B4: 9.28222	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 636.462	Positive charged surface: 409.662	Negative charged surface: 222.179	Volume: 372.5
Hydrophobic surface: 550.315	Hydrophilic surface: 86.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.