MMsINC Database Search


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MMsINC code: MMs00107441

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=C(N(O)c1ccccc1)NC

InChI:

InChI=1/C8H10N2O2/c1-9-8(11)10(12)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8953 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.23158	SlogP: 1.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0702527	Sterimol/B1: 2.57396	Sterimol/B2: 3.27235	Sterimol/B3: 3.36212
Sterimol/B4: 4.15232	Sterimol/L: 12.272

Surface and Volume Properties
Accessible surface: 364.853	Positive charged surface: 241.578	Negative charged surface: 123.275	Volume: 160.125
Hydrophobic surface: 270.676	Hydrophilic surface: 94.177

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.