MMsINC Database Search


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MMsINC code: MMs02204657

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c3c1ccc(NC)c3ccc2

InChI:

InChI=1/C15H12N2O4/c1-16-11-6-5-10-13-8(11)3-2-4-9(13)14(20)17(15(10)21)7-12(18)19/h2-6,16H,7H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5548 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -3.86536	SlogP: 0.2274	Reactive groups: 0

Topological Properties
Globularity: 0.0363384	Sterimol/B1: 2.68197	Sterimol/B2: 3.45353	Sterimol/B3: 3.61672
Sterimol/B4: 6.66821	Sterimol/L: 14.8983

Surface and Volume Properties
Accessible surface: 478.047	Positive charged surface: 267.417	Negative charged surface: 198.127	Volume: 249.625
Hydrophobic surface: 312.454	Hydrophilic surface: 165.593

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

search links for this molecule:

Parent related molecule:

MMs02204656
NANOSIN-ZINC04256450