MMsINC Database Search


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MMsINC code: MMs03080696

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1652 kcal/mol

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

Topological Properties
Globularity: 0.137797	Sterimol/B1: 3.10907	Sterimol/B2: 3.37436	Sterimol/B3: 3.86209
Sterimol/B4: 5.06702	Sterimol/L: 12.2353

Surface and Volume Properties
Accessible surface: 404.961	Positive charged surface: 190.442	Negative charged surface: 214.519	Volume: 187.375
Hydrophobic surface: 362.113	Hydrophilic surface: 42.848

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.