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MMsINC code: MMs01191084

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)C)cc(cc2)C(O)=O

InChI:

InChI=1/C18H16FN3O3/c1-11(23)20-9-17-21-15-8-13(18(24)25)4-7-16(15)22(17)10-12-2-5-14(19)6-3-12/h2-8H,9-10H2,1H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0205 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -3.71618	SlogP: 3.0908	Reactive groups: 0

Topological Properties
Globularity: 0.114943	Sterimol/B1: 2.40306	Sterimol/B2: 2.90146	Sterimol/B3: 5.20948
Sterimol/B4: 7.66431	Sterimol/L: 15.6766

Surface and Volume Properties
Accessible surface: 546.944	Positive charged surface: 294.397	Negative charged surface: 252.547	Volume: 307.25
Hydrophobic surface: 362.779	Hydrophilic surface: 184.165

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01191085
COMGENEX-ZINC06710796