MMsINC Database Search


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MMsINC code: MMs00267820

Type: Ionized
Formula: C₁₄H₁₈N₃O₃+

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCC[NH2+]CC)cccc2

InChI:

InChI=1/C14H17N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h3-6,15H,2,7-8H2,1H3,(H,16,19)(H2,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8209 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -2.14119	SlogP: -0.3927	Reactive groups: 0

Topological Properties
Globularity: 0.028934	Sterimol/B1: 2.83159	Sterimol/B2: 3.58072	Sterimol/B3: 3.84179
Sterimol/B4: 4.88378	Sterimol/L: 17.785

Surface and Volume Properties
Accessible surface: 520.553	Positive charged surface: 367.419	Negative charged surface: 153.134	Volume: 264
Hydrophobic surface: 337.552	Hydrophilic surface: 183.001

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

search links for this molecule:

Parent related molecule:

MMs00267819
ASINEX-ZINC02291304