MMsINC Database Search


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MMsINC code: MMs02465793

Type: Neutral
Formula: C₁₃H₁₅N₆+

SMILES:

[NH2+]=C(N)c1ccc(N=Nc2ccc(N)cc2N)cc1

InChI:

InChI=1/C13H14N6/c14-9-3-6-12(11(15)7-9)19-18-10-4-1-8(2-5-10)13(16)17/h1-7H,14-15H2,(H3,16,17)/p+1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.745 kcal/mol

Physical Properties
Molecular Weight: 255.305 g/mol	logS: -3.14793	SlogP: 0.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0363342	Sterimol/B1: 3.27555	Sterimol/B2: 3.2952	Sterimol/B3: 3.84409
Sterimol/B4: 4.43203	Sterimol/L: 16.8349

Surface and Volume Properties
Accessible surface: 507.023	Positive charged surface: 345.639	Negative charged surface: 161.384	Volume: 249.75
Hydrophobic surface: 265.608	Hydrophilic surface: 241.415

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

MMs02465794
NCID-ZINC05487867