MMsINC Database Search


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MMsINC code: MMs01241175

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(NC1CC1)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2427 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.82485	SlogP: 2.127	Reactive groups: 0

Topological Properties
Globularity: 0.0226924	Sterimol/B1: 2.74181	Sterimol/B2: 2.90782	Sterimol/B3: 3.5755
Sterimol/B4: 5.4283	Sterimol/L: 14.0802

Surface and Volume Properties
Accessible surface: 442.596	Positive charged surface: 252.936	Negative charged surface: 184.125	Volume: 212.625
Hydrophobic surface: 332.817	Hydrophilic surface: 109.779

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.