MMsINC Database Search


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MMsINC code: MMs00709009

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

o1c2cccnc2nc1-c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H10N2O/c1-2-7-12-11(5-1)6-3-8-13(12)16-18-15-14(19-16)9-4-10-17-15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3666 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -7.02991	SlogP: 4.043	Reactive groups: 0

Topological Properties
Globularity: 0.0250554	Sterimol/B1: 2.64539	Sterimol/B2: 2.79483	Sterimol/B3: 3.23934
Sterimol/B4: 7.16937	Sterimol/L: 14.0581

Surface and Volume Properties
Accessible surface: 459.026	Positive charged surface: 252.115	Negative charged surface: 196.892	Volume: 235.125
Hydrophobic surface: 399.546	Hydrophilic surface: 59.48

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.