MMsINC Database Search


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MMsINC code: MMs02182874

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O1c2c(cccc2)C(NC)=CC1=O

InChI:

InChI=1/C10H9NO2/c1-11-8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8812 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.60349	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0120016	Sterimol/B1: 2.37296	Sterimol/B2: 2.37714	Sterimol/B3: 3.11235
Sterimol/B4: 6.14666	Sterimol/L: 11.0472

Surface and Volume Properties
Accessible surface: 358.272	Positive charged surface: 220.322	Negative charged surface: 137.95	Volume: 166.25
Hydrophobic surface: 276.521	Hydrophilic surface: 81.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.