MMsINC Database Search


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MMsINC code: MMs00329591

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O1C(Nc2nc(ccc2)C)c2c(cccc2)C1=O

InChI:

InChI=1/C14H12N2O2/c1-9-5-4-8-12(15-9)16-13-10-6-2-3-7-11(10)14(17)18-13/h2-8,13H,1H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4797 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.72705	SlogP: 2.76662	Reactive groups: 0

Topological Properties
Globularity: 0.0773673	Sterimol/B1: 2.5984	Sterimol/B2: 2.66628	Sterimol/B3: 4.16079
Sterimol/B4: 5.87301	Sterimol/L: 14.3628

Surface and Volume Properties
Accessible surface: 458.612	Positive charged surface: 261.347	Negative charged surface: 197.265	Volume: 228.125
Hydrophobic surface: 354.361	Hydrophilic surface: 104.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.