MMsINC Database Search


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MMsINC code: MMs00246600

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(nnc2c1NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H16N6/c1-3-7-14(8-4-1)11-19-17-16-18(21-13-20-17)24(23-22-16)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7125 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.36155	SlogP: 3.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0778862	Sterimol/B1: 3.12051	Sterimol/B2: 3.90651	Sterimol/B3: 4.19008
Sterimol/B4: 6.25803	Sterimol/L: 17.2774

Surface and Volume Properties
Accessible surface: 588.147	Positive charged surface: 357.378	Negative charged surface: 230.769	Volume: 306.625
Hydrophobic surface: 453.073	Hydrophilic surface: 135.074

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.