MMsINC Database Search


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MMsINC code: MMs02792225

Type: Ionized
Formula: C₁₅H₁₀NO₃-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C15H11NO3/c17-10-16-14-6-2-5-13(9-14)12-4-1-3-11(7-12)8-15(18)19/h1-7,9H,8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5668 kcal/mol

Physical Properties
Molecular Weight: 252.249 g/mol	logS: -4.03289	SlogP: 1.61327	Reactive groups: 1

Topological Properties
Globularity: 0.0633297	Sterimol/B1: 2.097	Sterimol/B2: 2.34893	Sterimol/B3: 4.00671
Sterimol/B4: 6.62239	Sterimol/L: 15.0726

Surface and Volume Properties
Accessible surface: 478.63	Positive charged surface: 232.995	Negative charged surface: 240.75	Volume: 238.75
Hydrophobic surface: 297.812	Hydrophilic surface: 180.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02792224
PUBCHEM-ZINC01259068