MMsINC Database Search


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MMsINC code: MMs03218396

Type: Ionized
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C(NCC[NH3+])c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C16H15N3O/c17-8-9-18-16(20)13-6-3-5-12-10-11-4-1-2-7-14(11)19-15(12)13/h1-7,10H,8-9,17H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4394 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -3.6332	SlogP: 1.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0249305	Sterimol/B1: 2.86374	Sterimol/B2: 3.07282	Sterimol/B3: 3.12056
Sterimol/B4: 9.16718	Sterimol/L: 13.9644

Surface and Volume Properties
Accessible surface: 500.768	Positive charged surface: 328.761	Negative charged surface: 161.926	Volume: 263.25
Hydrophobic surface: 367.805	Hydrophilic surface: 132.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03218395
PUBCHEM-ZINC05162864