MMsINC Database Search


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MMsINC code: MMs02254175

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C(Cc1[n+]([O-])cccc1)c1cccnc1

InChI:

InChI=1/C12H10N2O2/c15-12(10-4-3-6-13-9-10)8-11-5-1-2-7-14(11)16/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7262 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.48909	SlogP: 1.14037	Reactive groups: 0

Topological Properties
Globularity: 0.088829	Sterimol/B1: 2.29971	Sterimol/B2: 2.54571	Sterimol/B3: 4.07648
Sterimol/B4: 4.69462	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 420.16	Positive charged surface: 237.054	Negative charged surface: 183.106	Volume: 203.25
Hydrophobic surface: 343.092	Hydrophilic surface: 77.068

Pharmacophoric Properties
Hydrogen bond donors: 0	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.