MMsINC Database Search


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MMsINC code: MMs00274396

Type: Ionized
Formula: C₁₀H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(ncc1)N1CCCC1

InChI:

InChI=1/C10H12N2O2/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7802 kcal/mol

Physical Properties
Molecular Weight: 191.21 g/mol	logS: -1.14764	SlogP: 0.0453	Reactive groups: 0

Topological Properties
Globularity: 0.0388836	Sterimol/B1: 2.82374	Sterimol/B2: 2.93269	Sterimol/B3: 3.50143
Sterimol/B4: 5.44332	Sterimol/L: 12.3815

Surface and Volume Properties
Accessible surface: 386.829	Positive charged surface: 262.226	Negative charged surface: 124.602	Volume: 182.75
Hydrophobic surface: 268.82	Hydrophilic surface: 118.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00274395
ASINEX-ZINC02527392