MMsINC Database Search


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MMsINC code: MMs01747232

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H14FN5/c19-14-8-6-13(7-9-14)10-20-17-16-11-23-24(18(16)22-12-21-17)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8978 kcal/mol

Physical Properties
Molecular Weight: 319.343 g/mol	logS: -5.22343	SlogP: 3.8331	Reactive groups: 0

Topological Properties
Globularity: 0.0380722	Sterimol/B1: 3.66555	Sterimol/B2: 3.69359	Sterimol/B3: 3.72669
Sterimol/B4: 5.28186	Sterimol/L: 18.72

Surface and Volume Properties
Accessible surface: 571.058	Positive charged surface: 338.871	Negative charged surface: 226.164	Volume: 297.875
Hydrophobic surface: 491.21	Hydrophilic surface: 79.848

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.