MMsINC Database Search


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MMsINC code: MMs02612104

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(c(cnc1-c1ncccc1)-c1nccnc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.549 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -2.7	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0364583	Sterimol/B1: 3.11144	Sterimol/B2: 3.16647	Sterimol/B3: 3.61853
Sterimol/B4: 6.99784	Sterimol/L: 15.8823

Surface and Volume Properties
Accessible surface: 538.045	Positive charged surface: 398.229	Negative charged surface: 134.43	Volume: 293.875
Hydrophobic surface: 452.873	Hydrophilic surface: 85.172

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.