MMsINC Database Search


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MMsINC code: MMs02314603

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NN=C

InChI:

InChI=1/C9H10N2O2/c1-10-11-9(12)7-3-5-8(13-2)6-4-7/h3-6H,1H2,2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5955 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.52183	SlogP: 1.0406	Reactive groups: 0

Topological Properties
Globularity: 0.00702273	Sterimol/B1: 2.35865	Sterimol/B2: 2.37444	Sterimol/B3: 2.37468
Sterimol/B4: 5.45168	Sterimol/L: 14.1542

Surface and Volume Properties
Accessible surface: 390.199	Positive charged surface: 269.995	Negative charged surface: 120.204	Volume: 172
Hydrophobic surface: 263.45	Hydrophilic surface: 126.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.