MMsINC Database Search


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MMsINC code: MMs00000638

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=Cc1c2c([nH]c1-c1ncccc1)cccc2

InChI:

InChI=1/C14H10N2O/c17-9-11-10-5-1-2-6-12(10)16-14(11)13-7-3-4-8-15-13/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0075 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -2.78673	SlogP: 3.0424	Reactive groups: 1

Topological Properties
Globularity: 0.00931335	Sterimol/B1: 2.37193	Sterimol/B2: 2.58992	Sterimol/B3: 4.20898
Sterimol/B4: 4.57324	Sterimol/L: 13.7994

Surface and Volume Properties
Accessible surface: 422.984	Positive charged surface: 245.442	Negative charged surface: 171.699	Volume: 213.875
Hydrophobic surface: 346.049	Hydrophilic surface: 76.935

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.