MMsINC Database Search


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MMsINC code: MMs02612103

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(c(cnc1-c1cccnc1)-c1nccnc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.527 kcal/mol

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

Topological Properties
Globularity: 0.0377793	Sterimol/B1: 3.13274	Sterimol/B2: 3.15503	Sterimol/B3: 3.75864
Sterimol/B4: 6.82975	Sterimol/L: 15.8234

Surface and Volume Properties
Accessible surface: 539.024	Positive charged surface: 406.217	Negative charged surface: 121.696	Volume: 293.625
Hydrophobic surface: 455.406	Hydrophilic surface: 83.618

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.