MMsINC Database Search


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MMsINC code: MMs03725488

Type: Neutral
Formula: C₁₄H₁₅FN₄O₃

SMILES:

Fc1cc2c(nc1N1CC(N)C1)N(C=C(C(O)=O)C2=O)CC

InChI:

InChI=1/C14H15FN4O3/c1-2-18-6-9(14(21)22)11(20)8-3-10(15)13(17-12(8)18)19-4-7(16)5-19/h3,6-7H,2,4-5,16H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.251 kcal/mol

Physical Properties
Molecular Weight: 306.297 g/mol	logS: -1.79822	SlogP: 0.3591	Reactive groups: 1

Topological Properties
Globularity: 0.0751416	Sterimol/B1: 2.2099	Sterimol/B2: 2.45177	Sterimol/B3: 4.37731
Sterimol/B4: 7.94134	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 500.576	Positive charged surface: 260.845	Negative charged surface: 166.243	Volume: 265
Hydrophobic surface: 244.474	Hydrophilic surface: 256.102

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.