MMsINC Database Search


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MMsINC code: MMs03480342

Type: Ionized
Formula: C₁₇H₁₈N₃O+

SMILES:

O=C(NCC[NH2+]C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C17H17N3O/c1-18-9-10-19-17(21)14-7-4-6-13-11-12-5-2-3-8-15(12)20-16(13)14/h2-8,11,18H,9-10H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2946 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -3.70878	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0339286	Sterimol/B1: 2.35493	Sterimol/B2: 4.26653	Sterimol/B3: 5.22612
Sterimol/B4: 7.1478	Sterimol/L: 15.4271

Surface and Volume Properties
Accessible surface: 535.006	Positive charged surface: 363.314	Negative charged surface: 160.753	Volume: 282.75
Hydrophobic surface: 421.345	Hydrophilic surface: 113.661

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:

MMs03480341
PUBCHEM-ZINC05996355