MMsINC Database Search


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MMsINC code: MMs01729203

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O1N=C(CC1c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H12N2O/c1-2-5-11(6-3-1)14-9-13(16-17-14)12-7-4-8-15-10-12/h1-8,10,14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9631 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.45786	SlogP: 3.0428	Reactive groups: 0

Topological Properties
Globularity: 0.0635152	Sterimol/B1: 2.39412	Sterimol/B2: 3.3117	Sterimol/B3: 3.40218
Sterimol/B4: 4.25876	Sterimol/L: 15.0117

Surface and Volume Properties
Accessible surface: 446.348	Positive charged surface: 269.54	Negative charged surface: 176.809	Volume: 223.375
Hydrophobic surface: 386.629	Hydrophilic surface: 59.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.