MMsINC Database Search


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MMsINC code: MMs03741919

Type: Neutral
Formula: C₁₅H₁₅N₄O+

SMILES:

O=C(Nc1ccccc1)NCc1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C15H14N4O/c20-15(18-12-6-2-1-3-7-12)16-10-13-11-19-9-5-4-8-14(19)17-13/h1-9,11H,10H2,(H2,16,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8625 kcal/mol

Physical Properties
Molecular Weight: 267.312 g/mol	logS: -3.54703	SlogP: 2.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0356497	Sterimol/B1: 2.93298	Sterimol/B2: 3.5268	Sterimol/B3: 3.71715
Sterimol/B4: 3.91333	Sterimol/L: 17.799

Surface and Volume Properties
Accessible surface: 525.352	Positive charged surface: 358.474	Negative charged surface: 166.878	Volume: 259.5
Hydrophobic surface: 382.208	Hydrophilic surface: 143.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.