MMsINC Database Search


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MMsINC code: MMs02930172

Type: Neutral
Formula: C₁₈H₁₆N₈

SMILES:

n1c-2n(nc1C(n1ncc(c1)C)C)C=Nc1n(ncc1-2)-c1ccccc1

InChI:

InChI=1/C18H16N8/c1-12-8-20-24(10-12)13(2)16-22-18-15-9-21-26(14-6-4-3-5-7-14)17(15)19-11-25(18)23-16/h3-11,13H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.454 kcal/mol

Physical Properties
Molecular Weight: 344.382 g/mol	logS: -4.00239	SlogP: 2.86202	Reactive groups: 0

Topological Properties
Globularity: 0.0711004	Sterimol/B1: 2.33225	Sterimol/B2: 3.7987	Sterimol/B3: 4.37183
Sterimol/B4: 7.12343	Sterimol/L: 18.3015

Surface and Volume Properties
Accessible surface: 611.525	Positive charged surface: 391.648	Negative charged surface: 219.876	Volume: 324.5
Hydrophobic surface: 492.083	Hydrophilic surface: 119.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.