MMsINC Database Search


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MMsINC code: MMs03308410

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1ccccc1C(=O)N\N=C(\C(=O)C)/C

InChI:

InChI=1/C11H12N2O3/c1-7(8(2)14)12-13-11(16)9-5-3-4-6-10(9)15/h3-6,15H,1-2H3,(H,13,16)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0855 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.05317	SlogP: 1.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0376197	Sterimol/B1: 2.97303	Sterimol/B2: 3.10062	Sterimol/B3: 3.32393
Sterimol/B4: 5.47893	Sterimol/L: 13.1445

Surface and Volume Properties
Accessible surface: 438.356	Positive charged surface: 239.881	Negative charged surface: 198.474	Volume: 206.75
Hydrophobic surface: 304.251	Hydrophilic surface: 134.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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.