MMsINC Database Search


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MMsINC code: MMs02815361

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1cnc2n(cnc2c1N)Cc1cccnc1

InChI:

InChI=1/C11H10N6/c12-10-9-11(15-6-14-10)17(7-16-9)5-8-2-1-3-13-4-8/h1-4,6-7H,5H2,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1566 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -1.90785	SlogP: 1.1182	Reactive groups: 0

Topological Properties
Globularity: 0.133518	Sterimol/B1: 2.3857	Sterimol/B2: 4.00969	Sterimol/B3: 4.8184
Sterimol/B4: 4.97154	Sterimol/L: 12.5571

Surface and Volume Properties
Accessible surface: 422.132	Positive charged surface: 326.787	Negative charged surface: 95.3449	Volume: 209
Hydrophobic surface: 244.953	Hydrophilic surface: 177.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.