MMsINC Database Search


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MMsINC code: MMs02143745

Type: Neutral
Formula: C₁₅H₁₅FN₆O

SMILES:

Fc1ccc(cc1)Cn1nnc2c1ncnc2N1CCOCC1

InChI:

InChI=1/C15H15FN6O/c16-12-3-1-11(2-4-12)9-22-15-13(19-20-22)14(17-10-18-15)21-5-7-23-8-6-21/h1-4,10H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.2 kcal/mol

Physical Properties
Molecular Weight: 314.324 g/mol	logS: -3.31106	SlogP: 1.5117	Reactive groups: 0

Topological Properties
Globularity: 0.0992576	Sterimol/B1: 3.23779	Sterimol/B2: 3.57135	Sterimol/B3: 4.68916
Sterimol/B4: 6.3004	Sterimol/L: 15.1193

Surface and Volume Properties
Accessible surface: 527.895	Positive charged surface: 366.605	Negative charged surface: 161.291	Volume: 278
Hydrophobic surface: 399.548	Hydrophilic surface: 128.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.