MMsINC Database Search


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MMsINC code: MMs00960972

Type: Neutral
Formula: C₂₃H₂₂FN₅O

SMILES:

Fc1cc(ccc1)-c1nn2c(N=C(C)C(CCC(=O)NCc3cccnc3)=C2C)c1

InChI:

InChI=1/C23H22FN5O/c1-15-20(8-9-23(30)26-14-17-5-4-10-25-13-17)16(2)29-22(27-15)12-21(28-29)18-6-3-7-19(24)11-18/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.998 kcal/mol

Physical Properties
Molecular Weight: 403.461 g/mol	logS: -4.36268	SlogP: 4.7842	Reactive groups: 0

Topological Properties
Globularity: 0.0560585	Sterimol/B1: 2.42717	Sterimol/B2: 3.83453	Sterimol/B3: 4.6631
Sterimol/B4: 8.12408	Sterimol/L: 21.4801

Surface and Volume Properties
Accessible surface: 707.376	Positive charged surface: 419.014	Negative charged surface: 288.362	Volume: 384.875
Hydrophobic surface: 603.638	Hydrophilic surface: 103.738

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.