MMsINC Database Search


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MMsINC code: MMs03434779

Type: Neutral
Formula: C₁₈H₁₅FN₄O₃

SMILES:

Fc1cc2c3N(C(O)=C(C(=O)Nc4ncccn4)C2=O)C(CCc3c1)C

InChI:

InChI=1/C18H15FN4O3/c1-9-3-4-10-7-11(19)8-12-14(10)23(9)17(26)13(15(12)24)16(25)22-18-20-5-2-6-21-18/h2,5-9,26H,3-4H2,1H3,(H,20,21,22,25)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3161 kcal/mol

Physical Properties
Molecular Weight: 354.341 g/mol	logS: -4.52035	SlogP: 2.36137	Reactive groups: 1

Topological Properties
Globularity: 0.0485298	Sterimol/B1: 2.33406	Sterimol/B2: 3.4713	Sterimol/B3: 3.61747
Sterimol/B4: 8.71258	Sterimol/L: 16.2202

Surface and Volume Properties
Accessible surface: 552.935	Positive charged surface: 363.626	Negative charged surface: 189.309	Volume: 305
Hydrophobic surface: 412.146	Hydrophilic surface: 140.789

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.