MMsINC Database Search


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MMsINC code: MMs02801670

Type: Neutral
Formula: C₁₅H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)CCNc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H16FN5O2/c1-20-12-11(13(22)21(2)15(20)23)18-14(19-12)17-8-7-9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.59703 kcal/mol

Physical Properties
Molecular Weight: 317.324 g/mol	logS: -3.31687	SlogP: 1.84517	Reactive groups: 0

Topological Properties
Globularity: 0.0401167	Sterimol/B1: 2.14993	Sterimol/B2: 3.61744	Sterimol/B3: 3.62116
Sterimol/B4: 7.22269	Sterimol/L: 17.003

Surface and Volume Properties
Accessible surface: 557.723	Positive charged surface: 378.78	Negative charged surface: 178.944	Volume: 283.5
Hydrophobic surface: 403.441	Hydrophilic surface: 154.282

Pharmacophoric Properties
Hydrogen bond donors: 3	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.