MMsINC Database Search


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MMsINC code: MMs03457292

Type: Neutral
Formula: C₁₈H₂₃FN₄O₃

SMILES:

Fc1cc2c(nc1N1CC(CC1)CN)N(C=C(C(O)=O)C2=O)C(C)(C)C

InChI:

InChI=1/C18H23FN4O3/c1-18(2,3)23-9-12(17(25)26)14(24)11-6-13(19)16(21-15(11)23)22-5-4-10(7-20)8-22/h6,9-10H,4-5,7-8,20H2,1-3H3,(H,25,26)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.879 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -2.73074	SlogP: 1.7754	Reactive groups: 1

Topological Properties
Globularity: 0.061362	Sterimol/B1: 2.44016	Sterimol/B2: 3.3818	Sterimol/B3: 3.82196
Sterimol/B4: 8.48925	Sterimol/L: 16.5251

Surface and Volume Properties
Accessible surface: 573.46	Positive charged surface: 391.977	Negative charged surface: 181.483	Volume: 333
Hydrophobic surface: 317.549	Hydrophilic surface: 255.911

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.