MMsINC Database Search


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MMsINC code: MMs00080655

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n1c2c(nc(c1-c1ncccc1)-c1ncccc1)cccc2

InChI:

InChI=1/C18H12N4/c1-2-8-14-13(7-1)21-17(15-9-3-5-11-19-15)18(22-14)16-10-4-6-12-20-16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.944 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -2.89576	SlogP: 3.7538	Reactive groups: 0

Topological Properties
Globularity: 0.0393797	Sterimol/B1: 2.99418	Sterimol/B2: 3.18494	Sterimol/B3: 5.09459
Sterimol/B4: 6.4777	Sterimol/L: 13.2168

Surface and Volume Properties
Accessible surface: 503.887	Positive charged surface: 310.425	Negative charged surface: 193.461	Volume: 273.875
Hydrophobic surface: 448.459	Hydrophilic surface: 55.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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.