MMsINC Database Search


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MMsINC code: MMs01064932

Type: Neutral
Formula: C₁₅H₁₄FN₅

SMILES:

Fc1ccccc1Nc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C15H14FN5/c16-10-5-1-2-6-11(10)19-14-13-15(18-9-17-14)21-8-4-3-7-12(21)20-13/h1-2,5-6,9H,3-4,7-8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1756 kcal/mol

Physical Properties
Molecular Weight: 283.31 g/mol	logS: -4.01174	SlogP: 3.31167	Reactive groups: 0

Topological Properties
Globularity: 0.0232169	Sterimol/B1: 2.50991	Sterimol/B2: 3.47741	Sterimol/B3: 4.01681
Sterimol/B4: 5.14616	Sterimol/L: 15.9014

Surface and Volume Properties
Accessible surface: 497.516	Positive charged surface: 351.207	Negative charged surface: 146.309	Volume: 258.25
Hydrophobic surface: 408.653	Hydrophilic surface: 88.863

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.