MMsINC Database Search


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MMsINC code: MMs02417320

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(N(N=O)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.221 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -2.22945	SlogP: 2.111	Reactive groups: 0

Topological Properties
Globularity: 0.0631608	Sterimol/B1: 2.56278	Sterimol/B2: 3.31419	Sterimol/B3: 3.42178
Sterimol/B4: 4.93015	Sterimol/L: 12.3417

Surface and Volume Properties
Accessible surface: 374.954	Positive charged surface: 197.102	Negative charged surface: 177.852	Volume: 169.125
Hydrophobic surface: 328.041	Hydrophilic surface: 46.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.