MMsINC Database Search


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MMsINC code: MMs01945004

Type: Neutral
Formula: C₂₂H₁₇N₇

SMILES:

n1cnc2n(cnc2c1N\N=C\c1c2c(ncc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H17N7/c1-2-6-16(7-3-1)13-29-15-26-20-21(24-14-25-22(20)29)28-27-12-17-10-11-23-19-9-5-4-8-18(17)19/h1-12,14-15H,13H2,(H,24,25,28)/b27-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.757 kcal/mol

Physical Properties
Molecular Weight: 379.427 g/mol	logS: -5.65568	SlogP: 4.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0444031	Sterimol/B1: 2.35218	Sterimol/B2: 4.09288	Sterimol/B3: 5.69078
Sterimol/B4: 5.91676	Sterimol/L: 18.2703

Surface and Volume Properties
Accessible surface: 649.782	Positive charged surface: 430.466	Negative charged surface: 213.75	Volume: 363.625
Hydrophobic surface: 504.12	Hydrophilic surface: 145.662

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

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Ions/Tautomers related molecules: no related molecules available.