MMsINC Database Search


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MMsINC code: MMs03331181

Type: Neutral
Formula: C₁₄H₁₄N₃O+

SMILES:

OCC[n+]1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H14N3O/c18-9-8-17-7-3-4-11(10-17)14-15-12-5-1-2-6-13(12)16-14/h1-7,10,18H,8-9H2,(H,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7973 kcal/mol

Physical Properties
Molecular Weight: 240.286 g/mol	logS: -2.89918	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0237953	Sterimol/B1: 2.5331	Sterimol/B2: 2.99823	Sterimol/B3: 4.08676
Sterimol/B4: 5.30067	Sterimol/L: 14.995

Surface and Volume Properties
Accessible surface: 479.781	Positive charged surface: 322.587	Negative charged surface: 157.194	Volume: 235.875
Hydrophobic surface: 359.252	Hydrophilic surface: 120.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.