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APOLLO-ZINC02528152

MMsINC code: MMs00052911

Type: Tautomer
Formula: C₉H₈FN₂+

SMILES:

Fc1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C9H7FN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8975 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.175 g/mol	logS: -1.97756	SlogP: 1.4305	Reactive groups: 0

Topological Properties
Globularity: 5.07408e-05	Sterimol/B1: 2.09773	Sterimol/B2: 2.12544	Sterimol/B3: 2.4492
Sterimol/B4: 4.86993	Sterimol/L: 11.6706

Surface and Volume Properties
Accessible surface: 343.58	Positive charged surface: 238.907	Negative charged surface: 104.672	Volume: 157.5
Hydrophobic surface: 229.386	Hydrophilic surface: 114.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00052910
APOLLO-ZINC02528152