MMsINC Database Search


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MMsINC code: MMs02301762

Type: Neutral
Formula: C₁₄H₁₈N₃O+

SMILES:

O=C(Nc1cc2c([n+](C)c(cc2N)C)cc1)CC

InChI:

InChI=1/C14H17N3O/c1-4-14(18)16-10-5-6-13-11(8-10)12(15)7-9(2)17(13)3/h5-8,15H,4H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8391 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -2.28853	SlogP: 2.26262	Reactive groups: 0

Topological Properties
Globularity: 0.0225959	Sterimol/B1: 2.52315	Sterimol/B2: 3.17823	Sterimol/B3: 3.63875
Sterimol/B4: 5.86523	Sterimol/L: 15.6459

Surface and Volume Properties
Accessible surface: 477.22	Positive charged surface: 342.07	Negative charged surface: 129.478	Volume: 245.875
Hydrophobic surface: 328.166	Hydrophilic surface: 149.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.