MMsINC Database Search


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MMsINC code: MMs03576129

Type: Neutral
Formula: C₁₀H₁₆N₅O+

SMILES:

OCCNc1[n+](c-2nc(C)c([nH]c-2n1)C)C

InChI:

InChI=1/C10H15N5O/c1-6-7(2)13-9-8(12-6)14-10(15(9)3)11-4-5-16/h16H,4-5H2,1-3H3,(H,11,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7698 kcal/mol

Physical Properties
Molecular Weight: 222.272 g/mol	logS: -2.45448	SlogP: 0.11424	Reactive groups: 0

Topological Properties
Globularity: 0.0242769	Sterimol/B1: 2.43203	Sterimol/B2: 2.56331	Sterimol/B3: 2.75944
Sterimol/B4: 6.23942	Sterimol/L: 14.1951

Surface and Volume Properties
Accessible surface: 458.464	Positive charged surface: 364.284	Negative charged surface: 94.1799	Volume: 216
Hydrophobic surface: 311.197	Hydrophilic surface: 147.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.