MMsINC Database Search


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MMsINC code: MMs02430588

Type: Ionized
Formula: C₁₅H₁₁N₂O₃-

SMILES:

Oc1ccccc1\C=N\N=C/c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O3/c18-14-8-4-2-6-12(14)10-17-16-9-11-5-1-3-7-13(11)15(19)20/h1-10,18H,(H,19,20)/p-1/b16-9-,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9068 kcal/mol

Physical Properties
Molecular Weight: 267.264 g/mol	logS: -3.3608	SlogP: 1.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0530591	Sterimol/B1: 2.11604	Sterimol/B2: 2.69569	Sterimol/B3: 4.36322
Sterimol/B4: 6.03182	Sterimol/L: 14.9432

Surface and Volume Properties
Accessible surface: 486.235	Positive charged surface: 256.944	Negative charged surface: 229.291	Volume: 249
Hydrophobic surface: 340.3	Hydrophilic surface: 145.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02430587
NCID-ZINC05030490