MMsINC Database Search


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MMsINC code: MMs02612100

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(c(cnc1-c1cccnc1)-c1nccnc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.216 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -2.7312	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0333703	Sterimol/B1: 2.43066	Sterimol/B2: 2.76573	Sterimol/B3: 3.4466
Sterimol/B4: 8.18398	Sterimol/L: 15.7606

Surface and Volume Properties
Accessible surface: 535.744	Positive charged surface: 396.739	Negative charged surface: 127.598	Volume: 294.375
Hydrophobic surface: 454.212	Hydrophilic surface: 81.532

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.