MMsINC Database Search


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MMsINC code: MMs00755923

Type: Neutral
Formula: C₁₁H₁₃N₄+

SMILES:

[n+]1(ccccc1)Cc1cnc(nc1N)C

InChI:

InChI=1/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7614 kcal/mol

Physical Properties
Molecular Weight: 201.253 g/mol	logS: -0.69155	SlogP: 0.96942	Reactive groups: 0

Topological Properties
Globularity: 0.15572	Sterimol/B1: 2.53955	Sterimol/B2: 3.49304	Sterimol/B3: 4.74865
Sterimol/B4: 4.83074	Sterimol/L: 12.4596

Surface and Volume Properties
Accessible surface: 413.853	Positive charged surface: 297.31	Negative charged surface: 116.543	Volume: 201.875
Hydrophobic surface: 293.534	Hydrophilic surface: 120.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.