MMsINC Database Search


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MMsINC code: MMs01964510

Type: Neutral
Formula: C₁₈H₁₈FN₅O₃

SMILES:

Fc1ccccc1CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CCO)C

InChI:

InChI=1/C18H18FN5O3/c1-11-9-23-14-15(20-17(23)22(11)7-8-25)21(2)18(27)24(16(14)26)10-12-5-3-4-6-13(12)19/h3-6,9,25H,7-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4387 kcal/mol

Physical Properties
Molecular Weight: 371.372 g/mol	logS: -3.57214	SlogP: 2.1314	Reactive groups: 0

Topological Properties
Globularity: 0.117599	Sterimol/B1: 2.47492	Sterimol/B2: 3.27627	Sterimol/B3: 4.92009
Sterimol/B4: 8.15215	Sterimol/L: 14.9804

Surface and Volume Properties
Accessible surface: 595.549	Positive charged surface: 407.502	Negative charged surface: 188.047	Volume: 329.875
Hydrophobic surface: 457.331	Hydrophilic surface: 138.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.