MMsINC Database Search


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MMsINC code: MMs00006752

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7727 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.98705	SlogP: 2.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0118119	Sterimol/B1: 2.373	Sterimol/B2: 2.3771	Sterimol/B3: 3.51001
Sterimol/B4: 4.59733	Sterimol/L: 11.435

Surface and Volume Properties
Accessible surface: 342.354	Positive charged surface: 184.089	Negative charged surface: 152.962	Volume: 161.375
Hydrophobic surface: 260.788	Hydrophilic surface: 81.566

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.