MMsINC Database Search


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MMsINC code: MMs02286373

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1N2N(Cc3c(C2)cccc3)c2c1cccc2

InChI:

InChI=1/C15H12N2O/c18-15-13-7-3-4-8-14(13)16-9-11-5-1-2-6-12(11)10-17(15)16/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7196 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.26655	SlogP: 3.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0526455	Sterimol/B1: 2.18046	Sterimol/B2: 2.94764	Sterimol/B3: 4.09468
Sterimol/B4: 6.04421	Sterimol/L: 13.7032

Surface and Volume Properties
Accessible surface: 441.242	Positive charged surface: 255.792	Negative charged surface: 185.45	Volume: 228.5
Hydrophobic surface: 383.662	Hydrophilic surface: 57.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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.