MMsINC Database Search


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MMsINC code: MMs02385305

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(NCc1ccncc1)c1ccccc1

InChI:

InChI=1/C13H12N2O/c16-13(12-4-2-1-3-5-12)15-10-11-6-8-14-9-7-11/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9236 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.04077	SlogP: 2.278	Reactive groups: 0

Topological Properties
Globularity: 0.0783492	Sterimol/B1: 3.19564	Sterimol/B2: 3.62167	Sterimol/B3: 3.62344
Sterimol/B4: 5.27148	Sterimol/L: 13.7466

Surface and Volume Properties
Accessible surface: 444.149	Positive charged surface: 279.065	Negative charged surface: 165.084	Volume: 214.625
Hydrophobic surface: 380.65	Hydrophilic surface: 63.499

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.