MMsINC Database Search


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MMsINC code: MMs00580727

Type: Neutral
Formula: C₁₁H₉N₇

SMILES:

n12ncnc1NC(N)=C(C#N)C2c1cccnc1

InChI:

InChI=1/C11H9N7/c12-4-8-9(7-2-1-3-14-5-7)18-11(15-6-16-18)17-10(8)13/h1-3,5-6,9H,13H2,(H,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6372 kcal/mol

Physical Properties
Molecular Weight: 239.242 g/mol	logS: -1.63984	SlogP: 0.477384	Reactive groups: 0

Topological Properties
Globularity: 0.215874	Sterimol/B1: 3.39312	Sterimol/B2: 3.8544	Sterimol/B3: 5.21511
Sterimol/B4: 6.07355	Sterimol/L: 10.9171

Surface and Volume Properties
Accessible surface: 422.364	Positive charged surface: 280.293	Negative charged surface: 142.072	Volume: 212.75
Hydrophobic surface: 177.045	Hydrophilic surface: 245.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.