MMsINC Database Search


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MMsINC code: MMs01725038

Type: Neutral
Formula: C₁₅H₁₇FN₄O₃

SMILES:

Fc1cc2c(nc1N1CCNCC1)N(C=C(C(O)=O)C2=O)CC

InChI:

InChI=1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.723 kcal/mol

Physical Properties
Molecular Weight: 320.324 g/mol	logS: -1.8738	SlogP: 0.6214	Reactive groups: 1

Topological Properties
Globularity: 0.0458079	Sterimol/B1: 2.19386	Sterimol/B2: 2.48317	Sterimol/B3: 3.75575
Sterimol/B4: 7.94896	Sterimol/L: 15.1201

Surface and Volume Properties
Accessible surface: 512.463	Positive charged surface: 360.73	Negative charged surface: 151.733	Volume: 281
Hydrophobic surface: 301.963	Hydrophilic surface: 210.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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.