MMsINC Database Search


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MMsINC code: MMs02658389

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

O=C(NC=O)c1ccccc1

InChI:

InChI=1/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7114 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -1.8146	SlogP: 0.5728	Reactive groups: 0

Topological Properties
Globularity: 1.20344e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 3.53722
Sterimol/B4: 4.14007	Sterimol/L: 11.1262

Surface and Volume Properties
Accessible surface: 322.797	Positive charged surface: 180.149	Negative charged surface: 142.648	Volume: 141.5
Hydrophobic surface: 211.864	Hydrophilic surface: 110.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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.