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APOLLO-ZINC04348134

MMsINC code: MMs00059180

Type: Tautomer
Formula: C₉H₁₀FN

SMILES:

FC1c2c(CNC1)cccc2

InChI:

InChI=1/C9H10FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2672 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.184 g/mol	logS: -1.57147	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0695612	Sterimol/B1: 2.8028	Sterimol/B2: 2.92365	Sterimol/B3: 3.2776
Sterimol/B4: 4.60777	Sterimol/L: 9.74886

Surface and Volume Properties
Accessible surface: 330.534	Positive charged surface: 211.67	Negative charged surface: 118.865	Volume: 148.875
Hydrophobic surface: 257.088	Hydrophilic surface: 73.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00059179
APOLLO-ZINC04348134