MMsINC Database Search


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MMsINC code: MMs02468536

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

n1c2c(cc3c1NC(N=C3N)=N)cccc2

InChI:

InChI=1/C11H9N5/c12-9-7-5-6-3-1-2-4-8(6)14-10(7)16-11(13)15-9/h1-5H,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.60416 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -3.23922	SlogP: 1.30037	Reactive groups: 0

Topological Properties
Globularity: 1.85648e-07	Sterimol/B1: 2.09682	Sterimol/B2: 2.09918	Sterimol/B3: 2.74475
Sterimol/B4: 5.71618	Sterimol/L: 12.8002

Surface and Volume Properties
Accessible surface: 392.744	Positive charged surface: 237.874	Negative charged surface: 149.334	Volume: 193.5
Hydrophobic surface: 187.99	Hydrophilic surface: 204.754

Pharmacophoric Properties
Hydrogen bond donors: 3	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.