MMsINC Database Search


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MMsINC code: MMs02672103

Type: Neutral
Formula: C₁₄H₁₁FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)Cn1c2N(C)C(=O)NC(=O)c2nc1

InChI:

InChI=1/C14H11FN4O3/c1-18-13-11(12(21)17-14(18)22)16-7-19(13)6-10(20)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5893 kcal/mol

Physical Properties
Molecular Weight: 302.265 g/mol	logS: -3.18855	SlogP: 1.4711	Reactive groups: 0

Topological Properties
Globularity: 0.100565	Sterimol/B1: 2.78919	Sterimol/B2: 2.88255	Sterimol/B3: 4.55754
Sterimol/B4: 6.70587	Sterimol/L: 15.2019

Surface and Volume Properties
Accessible surface: 486.965	Positive charged surface: 273.745	Negative charged surface: 213.221	Volume: 254.875
Hydrophobic surface: 318.1	Hydrophilic surface: 168.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.