MMsINC Database Search


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MMsINC code: MMs00305015

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C11H14N2O2/c1-2-3-8-12-13-11(15)9-6-4-5-7-10(9)14/h4-8,14H,2-3H2,1H3,(H,13,15)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6003 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.13265	SlogP: 1.9079	Reactive groups: 0

Topological Properties
Globularity: 0.019524	Sterimol/B1: 2.5743	Sterimol/B2: 3.43155	Sterimol/B3: 4.05508
Sterimol/B4: 4.35586	Sterimol/L: 15.5828

Surface and Volume Properties
Accessible surface: 456.049	Positive charged surface: 294.442	Negative charged surface: 161.608	Volume: 208.25
Hydrophobic surface: 317.376	Hydrophilic surface: 138.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.