MMsINC Database Search


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MMsINC code: MMs00756109

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3N)c(N)cc1

InChI:

InChI=1/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.288 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -2.60286	SlogP: 1.0376	Reactive groups: 0

Topological Properties
Globularity: 0.0085001	Sterimol/B1: 2.10083	Sterimol/B2: 2.20915	Sterimol/B3: 4.04237
Sterimol/B4: 5.2186	Sterimol/L: 12.2297

Surface and Volume Properties
Accessible surface: 436.239	Positive charged surface: 288.065	Negative charged surface: 148.174	Volume: 227.375
Hydrophobic surface: 204.862	Hydrophilic surface: 231.377

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.