MMsINC Database Search


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MMsINC code: MMs02342642

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

Oc1ccccc1-c1[nH]c2c(n1)c1c(cc2)cccc1

InChI:

InChI=1/C17H12N2O/c20-15-8-4-3-7-13(15)17-18-14-10-9-11-5-1-2-6-12(11)16(14)19-17/h1-10,20H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.564 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -6.00617	SlogP: 4.0887	Reactive groups: 0

Topological Properties
Globularity: 0.00160789	Sterimol/B1: 2.13868	Sterimol/B2: 2.16612	Sterimol/B3: 3.47643
Sterimol/B4: 6.1127	Sterimol/L: 15.3975

Surface and Volume Properties
Accessible surface: 481.594	Positive charged surface: 261.725	Negative charged surface: 208.798	Volume: 251.25
Hydrophobic surface: 417.315	Hydrophilic surface: 64.279

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.