MMsINC Database Search


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MMsINC code: MMs02049733

Type: Tautomer
Formula: C₁₈H₂₃N₇

SMILES:

n1c(NCc2ccccc2)c2c(nc1N1CCN(CC1)C)n(nc2)C

InChI:

InChI=1/C18H23N7/c1-23-8-10-25(11-9-23)18-21-16(15-13-20-24(2)17(15)22-18)19-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.485 kcal/mol

Physical Properties
Molecular Weight: 337.431 g/mol	logS: -3.68047	SlogP: 2.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0588529	Sterimol/B1: 2.43306	Sterimol/B2: 3.48841	Sterimol/B3: 3.89541
Sterimol/B4: 10.9325	Sterimol/L: 16.5619

Surface and Volume Properties
Accessible surface: 623.685	Positive charged surface: 499.696	Negative charged surface: 118.429	Volume: 334.625
Hydrophobic surface: 551.007	Hydrophilic surface: 72.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02049732
IFLAB-ZINC04374957