MMsINC Database Search


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MMsINC code: MMs02214810

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Cc1ncccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5299 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.1558	SlogP: 1.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0389609	Sterimol/B1: 2.097	Sterimol/B2: 2.84114	Sterimol/B3: 3.54342
Sterimol/B4: 4.29337	Sterimol/L: 14.1066

Surface and Volume Properties
Accessible surface: 408.435	Positive charged surface: 272.158	Negative charged surface: 136.276	Volume: 196.25
Hydrophobic surface: 356.257	Hydrophilic surface: 52.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.