MMsINC Database Search


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MMsINC code: MMs02553510

Type: Neutral
Formula: C₂₀H₁₂FN₅

SMILES:

Fc1ccc(cc1)-c1nnc(-n2nnc3c2cccc3)c2c1cccc2

InChI:

InChI=1/C20H12FN5/c21-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20(24-23-19)26-18-8-4-3-7-17(18)22-25-26/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.282 kcal/mol

Physical Properties
Molecular Weight: 341.349 g/mol	logS: -6.48851	SlogP: 4.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0312985	Sterimol/B1: 2.097	Sterimol/B2: 2.78266	Sterimol/B3: 4.09397
Sterimol/B4: 7.95955	Sterimol/L: 16.8242

Surface and Volume Properties
Accessible surface: 552.381	Positive charged surface: 242.444	Negative charged surface: 298.737	Volume: 308.875
Hydrophobic surface: 463.276	Hydrophilic surface: 89.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.