MMsINC Database Search


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MMsINC code: MMs02413840

Type: Neutral
Formula: C₁₃H₇N₂O₂+

SMILES:

O1c2cc([N+]#N)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C13H7N2O2/c14-15-8-5-6-10-9-3-1-2-4-11(9)13(16)17-12(10)7-8/h1-7H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.554 kcal/mol

Physical Properties
Molecular Weight: 223.211 g/mol	logS: -4.73218	SlogP: 3.37078	Reactive groups: 0

Topological Properties
Globularity: 0.00577341	Sterimol/B1: 2.20223	Sterimol/B2: 2.46119	Sterimol/B3: 2.48528
Sterimol/B4: 6.37109	Sterimol/L: 13.9041

Surface and Volume Properties
Accessible surface: 405.928	Positive charged surface: 168.287	Negative charged surface: 226.95	Volume: 200.25
Hydrophobic surface: 278.591	Hydrophilic surface: 127.337

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