MMsINC Database Search


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MMsINC code: MMs02757600

Type: Neutral
Formula: C₁₅H₁₁N₉

SMILES:

n1cnc2n(nnc2c1-n1ncc(C#N)c1N)Cc1ccccc1

InChI:

InChI=1/C15H11N9/c16-6-11-7-20-24(13(11)17)15-12-14(18-9-19-15)23(22-21-12)8-10-4-2-1-3-5-10/h1-5,7,9H,8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8972 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.33417	SlogP: 1.17558	Reactive groups: 0

Topological Properties
Globularity: 0.0807972	Sterimol/B1: 2.36837	Sterimol/B2: 4.50783	Sterimol/B3: 4.90328
Sterimol/B4: 5.63193	Sterimol/L: 16.8843

Surface and Volume Properties
Accessible surface: 544.86	Positive charged surface: 328.704	Negative charged surface: 216.157	Volume: 282.5
Hydrophobic surface: 302.798	Hydrophilic surface: 242.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.