MMsINC Database Search


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MMsINC code: MMs00830079

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C(NCc1cccnc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H18N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3303 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -1.62494	SlogP: 0.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0753919	Sterimol/B1: 2.92093	Sterimol/B2: 3.93399	Sterimol/B3: 4.47963
Sterimol/B4: 4.84991	Sterimol/L: 14.1053

Surface and Volume Properties
Accessible surface: 484.594	Positive charged surface: 329.832	Negative charged surface: 154.762	Volume: 254.625
Hydrophobic surface: 355.844	Hydrophilic surface: 128.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00830078
CHEMDIV-ZINC00053307