MMsINC Database Search


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MMsINC code: MMs00833604

Type: Neutral
Formula: C₁₇H₁₂N₆

SMILES:

n1ccccc1-c1nnc(n1-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C17H12N6/c1-4-10-18-13(7-1)16-21-22-17(14-8-2-5-11-19-14)23(16)15-9-3-6-12-20-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8268 kcal/mol

Physical Properties
Molecular Weight: 300.325 g/mol	logS: -3.54701	SlogP: 2.7863	Reactive groups: 0

Topological Properties
Globularity: 0.0348583	Sterimol/B1: 2.93122	Sterimol/B2: 3.26002	Sterimol/B3: 3.27179
Sterimol/B4: 7.66937	Sterimol/L: 15.2377

Surface and Volume Properties
Accessible surface: 514.98	Positive charged surface: 322.223	Negative charged surface: 192.757	Volume: 281.375
Hydrophobic surface: 457.123	Hydrophilic surface: 57.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.