MMsINC Database Search


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MMsINC code: MMs00249537

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1cc(ccc1)CCNC(=O)c1nccnc1

InChI:

InChI=1/C13H12FN3O/c14-11-3-1-2-10(8-11)4-5-17-13(18)12-9-15-6-7-16-12/h1-3,6-9H,4-5H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3721 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -1.292	SlogP: 1.58817	Reactive groups: 0

Topological Properties
Globularity: 0.0604928	Sterimol/B1: 2.42772	Sterimol/B2: 3.81283	Sterimol/B3: 3.87304
Sterimol/B4: 5.04882	Sterimol/L: 16.4255

Surface and Volume Properties
Accessible surface: 471.273	Positive charged surface: 313.494	Negative charged surface: 157.779	Volume: 227.625
Hydrophobic surface: 391.842	Hydrophilic surface: 79.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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.