MMsINC Database Search


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MMsINC code: MMs00002940

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(nc(nc1-c1ncccc1)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.443 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -4.63916	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 3.15955e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 4.1541
Sterimol/B4: 10.4812	Sterimol/L: 14.6952

Surface and Volume Properties
Accessible surface: 565.645	Positive charged surface: 361.687	Negative charged surface: 203.958	Volume: 296.375
Hydrophobic surface: 474.075	Hydrophilic surface: 91.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.