MMsINC Database Search


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MMsINC code: MMs02145134

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C1=NNC(=O)CC1

InChI:

InChI=1/C13H16N2O4/c1-17-10-6-8(7-11(18-2)13(10)19-3)9-4-5-12(16)15-14-9/h6-7H,4-5H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3933 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.13287	SlogP: 1.3265	Reactive groups: 0

Topological Properties
Globularity: 0.050417	Sterimol/B1: 2.28555	Sterimol/B2: 2.4941	Sterimol/B3: 3.48213
Sterimol/B4: 9.53803	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 494.25	Positive charged surface: 388.273	Negative charged surface: 105.978	Volume: 247.5
Hydrophobic surface: 370.752	Hydrophilic surface: 123.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.