MMsINC Database Search


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MMsINC code: MMs01223082

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C13H12N2O/c1-10-5-4-6-11(9-10)13(16)15-12-7-2-3-8-14-12/h2-9H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7732 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.88191	SlogP: 2.64232	Reactive groups: 0

Topological Properties
Globularity: 0.004675	Sterimol/B1: 2.13142	Sterimol/B2: 2.50512	Sterimol/B3: 2.78041
Sterimol/B4: 5.82466	Sterimol/L: 14.6094

Surface and Volume Properties
Accessible surface: 437.406	Positive charged surface: 263.815	Negative charged surface: 173.591	Volume: 211.5
Hydrophobic surface: 382.818	Hydrophilic surface: 54.588

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.