MMsINC Database Search


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MMsINC code: MMs00422652

Type: Neutral
Formula: C₁₅H₁₇FN₆O

SMILES:

Fc1ccc(cc1)Cn1nnc2c1nc(nc2NCCO)CC

InChI:

InChI=1/C15H17FN6O/c1-2-12-18-14(17-7-8-23)13-15(19-12)22(21-20-13)9-10-3-5-11(16)6-4-10/h3-6,23H,2,7-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6956 kcal/mol

Physical Properties
Molecular Weight: 316.34 g/mol	logS: -2.88015	SlogP: 1.64167	Reactive groups: 0

Topological Properties
Globularity: 0.114372	Sterimol/B1: 2.57389	Sterimol/B2: 3.65541	Sterimol/B3: 4.55576
Sterimol/B4: 8.03498	Sterimol/L: 15.299

Surface and Volume Properties
Accessible surface: 572.081	Positive charged surface: 372.612	Negative charged surface: 199.468	Volume: 288.75
Hydrophobic surface: 393.188	Hydrophilic surface: 178.893

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.