MMsINC Database Search


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MMsINC code: MMs02264360

Type: Neutral
Formula: C₂₀H₁₈N₆

SMILES:

n1c(N)c2nc(c(nc2nc1N(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N6/c1-26(2)20-24-18(21)17-19(25-20)23-16(14-11-7-4-8-12-14)15(22-17)13-9-5-3-6-10-13/h3-12H,1-2H3,(H2,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.914 kcal/mol

Physical Properties
Molecular Weight: 342.406 g/mol	logS: -6.17565	SlogP: 3.402	Reactive groups: 0

Topological Properties
Globularity: 0.0370919	Sterimol/B1: 3.11333	Sterimol/B2: 3.18083	Sterimol/B3: 5.09168
Sterimol/B4: 6.20503	Sterimol/L: 15.9833

Surface and Volume Properties
Accessible surface: 596.342	Positive charged surface: 432.646	Negative charged surface: 159.495	Volume: 335.375
Hydrophobic surface: 463.686	Hydrophilic surface: 132.656

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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Ions/Tautomers related molecules: no related molecules available.