MMsINC Database Search


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MMsINC code: MMs00422592

Type: Neutral
Formula: C₁₄H₁₅FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2NCCCO

InChI:

InChI=1/C14H15FN6O/c15-11-5-2-1-4-10(11)8-21-14-12(19-20-21)13(17-9-18-14)16-6-3-7-22/h1-2,4-5,9,22H,3,6-8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7434 kcal/mol

Physical Properties
Molecular Weight: 302.313 g/mol	logS: -2.88786	SlogP: 1.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0747804	Sterimol/B1: 2.87129	Sterimol/B2: 3.80147	Sterimol/B3: 5.0185
Sterimol/B4: 5.28875	Sterimol/L: 17.1645

Surface and Volume Properties
Accessible surface: 544.738	Positive charged surface: 367.974	Negative charged surface: 176.765	Volume: 272.25
Hydrophobic surface: 355.661	Hydrophilic surface: 189.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.