MMsINC Database Search


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MMsINC code: MMs02609931

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(c(cnc1-c1ncccc1)-c1ncncc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6717 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -4.11914	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0353334	Sterimol/B1: 3.13585	Sterimol/B2: 3.15259	Sterimol/B3: 4.06216
Sterimol/B4: 6.93304	Sterimol/L: 15.2026

Surface and Volume Properties
Accessible surface: 539.932	Positive charged surface: 384.022	Negative charged surface: 150.199	Volume: 293.25
Hydrophobic surface: 436.847	Hydrophilic surface: 103.085

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.