MMsINC Database Search


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MMsINC code: MMs01746327

Type: Neutral
Formula: C₁₁H₈N₆

SMILES:

n1c2c(nc3c1cccc3)n(N)c(N)c2C#N

InChI:

InChI=1/C11H8N6/c12-5-6-9-11(17(14)10(6)13)16-8-4-2-1-3-7(8)15-9/h1-4H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5238 kcal/mol

Physical Properties
Molecular Weight: 224.227 g/mol	logS: -3.0154	SlogP: 0.752184	Reactive groups: 0

Topological Properties
Globularity: 0.00493801	Sterimol/B1: 2.15017	Sterimol/B2: 2.15968	Sterimol/B3: 4.90197
Sterimol/B4: 5.02019	Sterimol/L: 12.6108

Surface and Volume Properties
Accessible surface: 416.69	Positive charged surface: 241.238	Negative charged surface: 175.452	Volume: 201
Hydrophobic surface: 187.039	Hydrophilic surface: 229.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.