MMsINC Database Search


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MMsINC code: MMs03080695

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=NC(C)c1ccc(cc1)C(N=O)C

InChI:

InChI=1/C10H12N2O2/c1-7(11-13)9-3-5-10(6-4-9)8(2)12-14/h3-8H,1-2H3/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2363 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.84126	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 0.139883	Sterimol/B1: 2.21643	Sterimol/B2: 3.03015	Sterimol/B3: 3.79542
Sterimol/B4: 4.47156	Sterimol/L: 11.9502

Surface and Volume Properties
Accessible surface: 403.499	Positive charged surface: 189.683	Negative charged surface: 213.816	Volume: 187.625
Hydrophobic surface: 360.602	Hydrophilic surface: 42.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.