MMsINC Database Search


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MMsINC code: MMs02377055

Type: Neutral
Formula: C₁₂H₁₆N₅+

SMILES:

[NH3+]Cc1ccc(cc1)-c1c(nc(nc1N)N)C

InChI:

InChI=1/C12H15N5/c1-7-10(11(14)17-12(15)16-7)9-4-2-8(6-13)3-5-9/h2-5H,6,13H2,1H3,(H4,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.01267 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -3.0228	SlogP: 0.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0767788	Sterimol/B1: 2.20822	Sterimol/B2: 3.64527	Sterimol/B3: 3.65038
Sterimol/B4: 7.09022	Sterimol/L: 14.8414

Surface and Volume Properties
Accessible surface: 465.768	Positive charged surface: 362.756	Negative charged surface: 102.437	Volume: 232.375
Hydrophobic surface: 217.567	Hydrophilic surface: 248.201

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

MMs02377056
NCID-ZINC01873184