MMsINC Database Search


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MMsINC code: MMs01677019

Type: Neutral
Formula: C₂₁H₁₈FN₅O₂

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)Nc1n(ncc1)Cc1oc(cc1)C

InChI:

InChI=1/C21H18FN5O2/c1-14-8-9-15(29-14)13-27-19(10-12-24-27)26-21(28)16-5-4-11-23-20(16)25-18-7-3-2-6-17(18)22/h2-12H,13H2,1H3,(H,23,25)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.263 kcal/mol

Physical Properties
Molecular Weight: 391.406 g/mol	logS: -4.79746	SlogP: 4.62922	Reactive groups: 0

Topological Properties
Globularity: 0.0709074	Sterimol/B1: 2.4711	Sterimol/B2: 2.53024	Sterimol/B3: 5.52752
Sterimol/B4: 9.05967	Sterimol/L: 17.9412

Surface and Volume Properties
Accessible surface: 655.827	Positive charged surface: 394.594	Negative charged surface: 261.233	Volume: 357.375
Hydrophobic surface: 591.686	Hydrophilic surface: 64.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.