MMsINC Database Search


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MMsINC code: MMs00259378

Type: Ionized
Formula: C₁₄H₁₈N₃O₄+

SMILES:

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

InChI:

InChI=1/C14H17N3O4/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21/h1-4,15,18H,5-8H2,(H,16,20)(H2,17,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2241 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -1.61144	SlogP: -1.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0288976	Sterimol/B1: 2.66218	Sterimol/B2: 3.07388	Sterimol/B3: 3.45161
Sterimol/B4: 5.99069	Sterimol/L: 17.651

Surface and Volume Properties
Accessible surface: 534.734	Positive charged surface: 393.041	Negative charged surface: 141.693	Volume: 268.875
Hydrophobic surface: 336.084	Hydrophilic surface: 198.65

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs00259377
ASINEX-ZINC01878948