MMsINC Database Search


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MMsINC code: MMs00105273

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)C1CCC=CC1

InChI:

InChI=1/C14H16N2O3/c17-12-9-5-4-8-11(12)14(19)16-15-13(18)10-6-2-1-3-7-10/h1-2,4-5,8-10,17H,3,6-7H2,(H,15,18)(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.145 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.14375	SlogP: 1.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0257646	Sterimol/B1: 2.53564	Sterimol/B2: 2.85709	Sterimol/B3: 3.45234
Sterimol/B4: 5.80227	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 495.237	Positive charged surface: 304.179	Negative charged surface: 191.058	Volume: 247.25
Hydrophobic surface: 336.666	Hydrophilic surface: 158.571

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.