MMsINC Database Search


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MMsINC code: MMs00629001

Type: Neutral
Formula: C₁₅H₁₅FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C15H15FN4O/c16-13-4-2-12(3-5-13)14(21)19-8-10-20(11-9-19)15-17-6-1-7-18-15/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.099 kcal/mol

Physical Properties
Molecular Weight: 286.31 g/mol	logS: -3.09519	SlogP: 1.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0770434	Sterimol/B1: 3.21506	Sterimol/B2: 3.25555	Sterimol/B3: 3.94206
Sterimol/B4: 5.73848	Sterimol/L: 15.5933

Surface and Volume Properties
Accessible surface: 509.928	Positive charged surface: 351.965	Negative charged surface: 157.963	Volume: 263.5
Hydrophobic surface: 442.67	Hydrophilic surface: 67.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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.