MMsINC Database Search


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MMsINC code: MMs03808658

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C1Nc2c(Cn3c1ccc3)cccc2

InChI:

InChI=1/C12H10N2O/c15-12-11-6-3-7-14(11)8-9-4-1-2-5-10(9)13-12/h1-7H,8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3654 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.96742	SlogP: 2.3685	Reactive groups: 0

Topological Properties
Globularity: 0.13099	Sterimol/B1: 2.46897	Sterimol/B2: 2.89319	Sterimol/B3: 4.15781
Sterimol/B4: 5.78357	Sterimol/L: 11.3438

Surface and Volume Properties
Accessible surface: 388.813	Positive charged surface: 211.419	Negative charged surface: 177.394	Volume: 190.25
Hydrophobic surface: 292.109	Hydrophilic surface: 96.704

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.