MMsINC Database Search


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MMsINC code: MMs02507478

Type: Neutral
Formula: C₁₀H₁₃FN₆O₂

SMILES:

FC1CC(OC1n1c2ncnc(NN)c2nc1)CO

InChI:

InChI=1/C10H13FN6O2/c11-6-1-5(2-18)19-10(6)17-4-15-7-8(16-12)13-3-14-9(7)17/h3-6,10,18H,1-2,12H2,(H,13,14,16)/t5-,6-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2514 kcal/mol

Physical Properties
Molecular Weight: 268.252 g/mol	logS: -1.87315	SlogP: 0.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0473156	Sterimol/B1: 2.097	Sterimol/B2: 2.47475	Sterimol/B3: 3.99291
Sterimol/B4: 5.77873	Sterimol/L: 14.7908

Surface and Volume Properties
Accessible surface: 467.319	Positive charged surface: 353.147	Negative charged surface: 114.172	Volume: 226.375
Hydrophobic surface: 190.908	Hydrophilic surface: 276.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.