MMsINC Database Search


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MMsINC code: MMs00020788

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1N(C)C(=O)c2c1cccc2

InChI:

InChI=1/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9093 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.93473	SlogP: 0.9124	Reactive groups: 0

Topological Properties
Globularity: 0.0139982	Sterimol/B1: 2.09868	Sterimol/B2: 2.51298	Sterimol/B3: 3.99728
Sterimol/B4: 3.99812	Sterimol/L: 10.4371

Surface and Volume Properties
Accessible surface: 336.204	Positive charged surface: 199.508	Negative charged surface: 136.697	Volume: 151.375
Hydrophobic surface: 248.899	Hydrophilic surface: 87.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.