MMsINC Database Search


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MMsINC code: MMs02397522

Type: Neutral
Formula: C₁₂H₁₈N₅O+

SMILES:

O1CCCC1n1c2ncnc([N+](C)(C)C)c2nc1

InChI:

InChI=1/C12H18N5O/c1-17(2,3)12-10-11(13-7-14-12)16(8-15-10)9-5-4-6-18-9/h7-9H,4-6H2,1-3H3/q+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8519 kcal/mol

Physical Properties
Molecular Weight: 248.31 g/mol	logS: -2.04999	SlogP: 1.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0818077	Sterimol/B1: 2.36541	Sterimol/B2: 2.37981	Sterimol/B3: 4.72915
Sterimol/B4: 6.37737	Sterimol/L: 13.7675

Surface and Volume Properties
Accessible surface: 458.892	Positive charged surface: 411.572	Negative charged surface: 47.3201	Volume: 241.375
Hydrophobic surface: 334.595	Hydrophilic surface: 124.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.