MMsINC Database Search


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MMsINC code: MMs00589173

Type: Neutral
Formula: C₁₆H₁₉FN₄O₂

SMILES:

Fc1cc2c(N(C=C(C(=O)NN)C2=O)CC)cc1N1CCCC1

InChI:

InChI=1/C16H19FN4O2/c1-2-20-9-11(16(23)19-18)15(22)10-7-12(17)14(8-13(10)20)21-5-3-4-6-21/h7-9H,2-6,18H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.691 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -3.40867	SlogP: 1.3223	Reactive groups: 1

Topological Properties
Globularity: 0.0562571	Sterimol/B1: 2.38287	Sterimol/B2: 2.69059	Sterimol/B3: 4.17741
Sterimol/B4: 8.18091	Sterimol/L: 16.0306

Surface and Volume Properties
Accessible surface: 543.539	Positive charged surface: 368.4	Negative charged surface: 175.14	Volume: 292.125
Hydrophobic surface: 337.303	Hydrophilic surface: 206.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.