MMsINC Database Search


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MMsINC code: MMs02190758

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C(NCc1ccccc1)\C=C\C(=O)N

InChI:

InChI=1/C11H12N2O2/c12-10(14)6-7-11(15)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,14)(H,13,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.49779 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.31539	SlogP: 0.6107	Reactive groups: 1

Topological Properties
Globularity: 0.0664473	Sterimol/B1: 2.93189	Sterimol/B2: 3.61687	Sterimol/B3: 3.62312
Sterimol/B4: 4.46999	Sterimol/L: 15.3343

Surface and Volume Properties
Accessible surface: 440.475	Positive charged surface: 253.312	Negative charged surface: 187.163	Volume: 201.125
Hydrophobic surface: 271.9	Hydrophilic surface: 168.575

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