MMsINC Database Search


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MMsINC code: MMs01136001

Type: Neutral
Formula: C₂₀H₁₇FN₄O₂

SMILES:

Fc1cc(NC(=O)N2CC3=C(N=C(NC3=O)c3ccccc3)CC2)ccc1

InChI:

InChI=1/C20H17FN4O2/c21-14-7-4-8-15(11-14)22-20(27)25-10-9-17-16(12-25)19(26)24-18(23-17)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,22,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.327 kcal/mol

Physical Properties
Molecular Weight: 364.38 g/mol	logS: -4.80029	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.0385834	Sterimol/B1: 2.32369	Sterimol/B2: 3.9212	Sterimol/B3: 4.6752
Sterimol/B4: 4.82055	Sterimol/L: 19.7414

Surface and Volume Properties
Accessible surface: 608.702	Positive charged surface: 351.655	Negative charged surface: 257.048	Volume: 329
Hydrophobic surface: 498.911	Hydrophilic surface: 109.791

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.