MMsINC Database Search


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MMsINC code: MMs02144009

Type: Neutral
Formula: C₁₅H₁₀N₈

SMILES:

n1cnc2n(ncc2c1-n1ncc(C#N)c1N)-c1ccccc1

InChI:

InChI=1/C15H10N8/c16-6-10-7-20-23(13(10)17)15-12-8-21-22(14(12)18-9-19-15)11-4-2-1-3-5-11/h1-5,7-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.403 kcal/mol

Physical Properties
Molecular Weight: 302.301 g/mol	logS: -3.90107	SlogP: 1.45508	Reactive groups: 0

Topological Properties
Globularity: 0.0116711	Sterimol/B1: 2.61944	Sterimol/B2: 2.68153	Sterimol/B3: 4.44566
Sterimol/B4: 4.70938	Sterimol/L: 17.957

Surface and Volume Properties
Accessible surface: 516.78	Positive charged surface: 317.022	Negative charged surface: 193.735	Volume: 272.5
Hydrophobic surface: 327.315	Hydrophilic surface: 189.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.