MMsINC Database Search


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MMsINC code: MMs02820226

Type: Neutral
Formula: C₂₇H₁₇N₅

SMILES:

n1c(c(nnc1-c1nc2c(cc1)ccc1c2nccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H17N5/c1-3-8-18(9-4-1)25-26(19-10-5-2-6-11-19)31-32-27(30-25)22-16-15-21-14-13-20-12-7-17-28-23(20)24(21)29-22/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.759 kcal/mol

Physical Properties
Molecular Weight: 411.468 g/mol	logS: -8.4299	SlogP: 5.969	Reactive groups: 0

Topological Properties
Globularity: 0.0141168	Sterimol/B1: 2.45902	Sterimol/B2: 2.71017	Sterimol/B3: 3.0589
Sterimol/B4: 9.21257	Sterimol/L: 18.6246

Surface and Volume Properties
Accessible surface: 664.845	Positive charged surface: 366.055	Negative charged surface: 283.695	Volume: 392.375
Hydrophobic surface: 573.297	Hydrophilic surface: 91.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.