MMsINC Database Search


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MMsINC code: MMs00700649

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C(NCCCC(=O)[O-])c1ncccc1

InChI:

InChI=1/C10H12N2O3/c13-9(14)5-3-7-12-10(15)8-4-1-2-6-11-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2826 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -0.76577	SlogP: -0.6585	Reactive groups: 0

Topological Properties
Globularity: 0.0142912	Sterimol/B1: 2.3644	Sterimol/B2: 2.3878	Sterimol/B3: 3.62165
Sterimol/B4: 4.61566	Sterimol/L: 15.1435

Surface and Volume Properties
Accessible surface: 427.591	Positive charged surface: 259.146	Negative charged surface: 168.446	Volume: 195.625
Hydrophobic surface: 266.278	Hydrophilic surface: 161.313

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

MMs00700648
CHEMBRIDGE-ZINC02027077