MMsINC Database Search


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MMsINC code: MMs03218566

Type: Neutral
Formula: C₁₁H₁₄FN₅O

SMILES:

FC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H14FN5O/c12-8-2-7(1-6(8)3-18)17-5-16-9-10(13)14-4-15-11(9)17/h4-8,18H,1-3H2,(H2,13,14,15)/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1905 kcal/mol

Physical Properties
Molecular Weight: 251.265 g/mol	logS: -2.14795	SlogP: 1.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0805338	Sterimol/B1: 2.47946	Sterimol/B2: 2.89367	Sterimol/B3: 4.16381
Sterimol/B4: 5.46659	Sterimol/L: 14.6499

Surface and Volume Properties
Accessible surface: 454.095	Positive charged surface: 340.921	Negative charged surface: 113.175	Volume: 221
Hydrophobic surface: 210.566	Hydrophilic surface: 243.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.