MMsINC Database Search


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MMsINC code: MMs02279736

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

Oc1c2c(C(=O)C=C(N3CCNCC3)C2=O)c(O)cc1

InChI:

InChI=1/C14H14N2O4/c17-9-1-2-10(18)13-12(9)11(19)7-8(14(13)20)16-5-3-15-4-6-16/h1-2,7,15,17-18H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.027 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -1.80468	SlogP: 0.2659	Reactive groups: 1

Topological Properties
Globularity: 0.0674801	Sterimol/B1: 3.15654	Sterimol/B2: 3.72533	Sterimol/B3: 4.48678
Sterimol/B4: 4.83678	Sterimol/L: 13.9573

Surface and Volume Properties
Accessible surface: 465.292	Positive charged surface: 338.953	Negative charged surface: 126.339	Volume: 246.5
Hydrophobic surface: 273.632	Hydrophilic surface: 191.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02279737
NCID-ZINC01636346