MMsINC Database Search


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MMsINC code: MMs00078715

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1ccccc1C)cc(N)cc2

InChI:

InChI=1/C14H12N2O/c1-9-4-2-3-5-11(9)14-16-12-8-10(15)6-7-13(12)17-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1631 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.89535	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.0356903	Sterimol/B1: 2.06274	Sterimol/B2: 2.13341	Sterimol/B3: 3.59158
Sterimol/B4: 6.20061	Sterimol/L: 14.6494

Surface and Volume Properties
Accessible surface: 448.469	Positive charged surface: 267.427	Negative charged surface: 181.042	Volume: 219.375
Hydrophobic surface: 355.779	Hydrophilic surface: 92.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.