MMsINC Database Search


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MMsINC code: MMs00119647

Type: Neutral
Formula: C₁₈H₁₈FN₅O

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C18H18FN5O/c1-11-8-12(2)17(13(3)9-11)20-16(25)10-24-22-18(21-23-24)14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3957 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -5.0014	SlogP: 3.30956	Reactive groups: 0

Topological Properties
Globularity: 0.11678	Sterimol/B1: 2.31945	Sterimol/B2: 4.30292	Sterimol/B3: 4.93807
Sterimol/B4: 6.82116	Sterimol/L: 17.9869

Surface and Volume Properties
Accessible surface: 604.572	Positive charged surface: 337.517	Negative charged surface: 267.055	Volume: 318.125
Hydrophobic surface: 516.704	Hydrophilic surface: 87.868

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.