MMsINC Database Search


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MMsINC code: MMs02365944

Type: Neutral
Formula: C₁₁H₁₁N₆+

SMILES:

[nH+]1c2ncnc(Nc3ccc(N)cc3)c2[nH]c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.77 kcal/mol

Physical Properties
Molecular Weight: 227.251 g/mol	logS: -3.10001	SlogP: 1.0978	Reactive groups: 0

Topological Properties
Globularity: 2.72432e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09861	Sterimol/B3: 2.66534
Sterimol/B4: 6.28105	Sterimol/L: 14.4036

Surface and Volume Properties
Accessible surface: 444.06	Positive charged surface: 333.465	Negative charged surface: 110.595	Volume: 214.5
Hydrophobic surface: 198.099	Hydrophilic surface: 245.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02365945
NCID-ZINC01758443