MMsINC Database Search


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MMsINC code: MMs00523614

Type: Neutral
Formula: C₁₄H₁₃FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)NC1=NC(=O)CC2N1CCNC2=O

InChI:

InChI=1/C14H13FN4O3/c15-9-3-1-8(2-4-9)12(21)18-14-17-11(20)7-10-13(22)16-5-6-19(10)14/h1-4,10H,5-7H2,(H,16,22)(H,17,18,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9743 kcal/mol

Physical Properties
Molecular Weight: 304.281 g/mol	logS: -2.78278	SlogP: -0.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0356629	Sterimol/B1: 3.11378	Sterimol/B2: 3.47684	Sterimol/B3: 4.2872
Sterimol/B4: 5.60298	Sterimol/L: 15.1663

Surface and Volume Properties
Accessible surface: 491.552	Positive charged surface: 285.184	Negative charged surface: 206.369	Volume: 257.5
Hydrophobic surface: 321.424	Hydrophilic surface: 170.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.