MMsINC Database Search


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MMsINC code: MMs02322878

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])CCc1c2cc(N)ccc2[nH]c1

InChI:

InChI=1/C11H12N2O2/c12-8-2-3-10-9(5-8)7(6-13-10)1-4-11(14)15/h2-3,5-6,13H,1,4,12H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8733 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.5689	SlogP: 0.43257	Reactive groups: 0

Topological Properties
Globularity: 0.0615425	Sterimol/B1: 2.95234	Sterimol/B2: 3.10479	Sterimol/B3: 4.43966
Sterimol/B4: 4.93435	Sterimol/L: 11.8491

Surface and Volume Properties
Accessible surface: 407.787	Positive charged surface: 236.67	Negative charged surface: 166.396	Volume: 191.625
Hydrophobic surface: 201.553	Hydrophilic surface: 206.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02322877
NCID-ZINC01690630