MMsINC Database Search


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MMsINC code: MMs02347731

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(N1Cc2c(nc3c(c2)cccc3)C1)C

InChI:

InChI=1/C13H12N2O/c1-9(16)15-7-11-6-10-4-2-3-5-12(10)14-13(11)8-15/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5895 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.29624	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0153111	Sterimol/B1: 2.37539	Sterimol/B2: 2.38597	Sterimol/B3: 3.44287
Sterimol/B4: 4.75405	Sterimol/L: 14.3148

Surface and Volume Properties
Accessible surface: 421.442	Positive charged surface: 258.605	Negative charged surface: 157.527	Volume: 208.75
Hydrophobic surface: 346.741	Hydrophilic surface: 74.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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.