MMsINC Database Search


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MMsINC code: MMs02466164

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(NC\C=N/O)Cc1ccccc1

InChI:

InChI=1/C10H12N2O2/c13-10(11-6-7-12-14)8-9-4-2-1-3-5-9/h1-5,7,14H,6,8H2,(H,11,13)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1123 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.44025	SlogP: 0.80527	Reactive groups: 0

Topological Properties
Globularity: 0.0674441	Sterimol/B1: 2.40923	Sterimol/B2: 3.44418	Sterimol/B3: 4.03435
Sterimol/B4: 4.09265	Sterimol/L: 13.843

Surface and Volume Properties
Accessible surface: 422.023	Positive charged surface: 271.739	Negative charged surface: 150.284	Volume: 191.25
Hydrophobic surface: 270.169	Hydrophilic surface: 151.854

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.