MMsINC Database Search


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MMsINC code: MMs01423217

Type: Neutral
Formula: C₁₉H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CCCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H16FN5O2/c20-14-9-7-13(8-10-14)17-21-23-25(22-17)12-4-3-11-24-18(26)15-5-1-2-6-16(15)19(24)27/h1-2,5-10H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8531 kcal/mol

Physical Properties
Molecular Weight: 365.368 g/mol	logS: -4.95784	SlogP: 2.822	Reactive groups: 0

Topological Properties
Globularity: 0.0175514	Sterimol/B1: 2.85033	Sterimol/B2: 3.22812	Sterimol/B3: 3.60446
Sterimol/B4: 5.47996	Sterimol/L: 21.3236

Surface and Volume Properties
Accessible surface: 637.991	Positive charged surface: 338.793	Negative charged surface: 299.199	Volume: 327.25
Hydrophobic surface: 496.718	Hydrophilic surface: 141.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.