MMsINC Database Search


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MMsINC code: MMs03454236

Type: Neutral
Formula: C₁₁H₁₂FN₅O₂

SMILES:

FCC1=CC(n2c3ncnc(N)c3nc2)C(O)C1O

InChI:

InChI=1/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9909 kcal/mol

Physical Properties
Molecular Weight: 265.248 g/mol	logS: -1.98095	SlogP: -0.3236	Reactive groups: 1

Topological Properties
Globularity: 0.129013	Sterimol/B1: 2.47757	Sterimol/B2: 3.40771	Sterimol/B3: 4.85676
Sterimol/B4: 5.50354	Sterimol/L: 13.5701

Surface and Volume Properties
Accessible surface: 455.724	Positive charged surface: 338.69	Negative charged surface: 117.034	Volume: 223.5
Hydrophobic surface: 156.096	Hydrophilic surface: 299.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.