MMsINC Database Search


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MMsINC code: MMs01190177

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)NCc3cccnc3)c2C)cc1

InChI:

InChI=1/C18H17FN4O/c1-12-17(18(24)21-11-14-4-3-9-20-10-14)13(2)23(22-12)16-7-5-15(19)6-8-16/h3-10H,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8252 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -3.11644	SlogP: 3.21964	Reactive groups: 0

Topological Properties
Globularity: 0.106274	Sterimol/B1: 2.34328	Sterimol/B2: 4.23973	Sterimol/B3: 4.36181
Sterimol/B4: 7.64233	Sterimol/L: 16.9086

Surface and Volume Properties
Accessible surface: 587.251	Positive charged surface: 345.329	Negative charged surface: 241.922	Volume: 308
Hydrophobic surface: 510.31	Hydrophilic surface: 76.941

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.