MMsINC Database Search


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MMsINC code: MMs03814901

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FC1CC(OC1n1c2N=CN(O)C(=N)c2nc1)CO

InChI:

InChI=1/C10H12FN5O3/c11-6-1-5(2-17)19-10(6)15-3-13-7-8(12)16(18)4-14-9(7)15/h3-6,10,12,17-18H,1-2H2/b12-8-/t5-,6-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2495 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.54942	SlogP: 0.70637	Reactive groups: 0

Topological Properties
Globularity: 0.0486818	Sterimol/B1: 2.31188	Sterimol/B2: 2.76837	Sterimol/B3: 3.29108
Sterimol/B4: 5.80026	Sterimol/L: 14.1857

Surface and Volume Properties
Accessible surface: 452.466	Positive charged surface: 309.649	Negative charged surface: 142.817	Volume: 220.25
Hydrophobic surface: 195.803	Hydrophilic surface: 256.663

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.