MMsINC Database Search


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MMsINC code: MMs00495046

Type: Neutral
Formula: C₉H₈FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NN

InChI:

InChI=1/C9H8FN3O/c10-6-1-2-7-5(3-6)4-8(12-7)9(14)13-11/h1-4,12H,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6971 kcal/mol

Physical Properties
Molecular Weight: 193.181 g/mol	logS: -2.35473	SlogP: 0.9105	Reactive groups: 0

Topological Properties
Globularity: 0.00256711	Sterimol/B1: 2.097	Sterimol/B2: 2.19265	Sterimol/B3: 3.04589
Sterimol/B4: 4.95594	Sterimol/L: 13.0019

Surface and Volume Properties
Accessible surface: 372.345	Positive charged surface: 192.318	Negative charged surface: 174.216	Volume: 168.75
Hydrophobic surface: 216.339	Hydrophilic surface: 156.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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.