MMsINC Database Search


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MMsINC code: MMs02291526

Type: Neutral
Formula: C₁₁H₁₁N₆+

SMILES:

[nH+]1c2nc(nc(Nc3ccccc3)c2[nH]c1)N

InChI:

InChI=1/C11H10N6/c12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0724127 kcal/mol

Physical Properties
Molecular Weight: 227.251 g/mol	logS: -3.70175	SlogP: 1.0978	Reactive groups: 0

Topological Properties
Globularity: 0.00340952	Sterimol/B1: 2.29453	Sterimol/B2: 2.31048	Sterimol/B3: 4.39284
Sterimol/B4: 5.20976	Sterimol/L: 13.579

Surface and Volume Properties
Accessible surface: 438.199	Positive charged surface: 314.527	Negative charged surface: 123.671	Volume: 212.375
Hydrophobic surface: 207.763	Hydrophilic surface: 230.436

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

MMs02291527
NCID-ZINC01652254