MMsINC Database Search


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MMsINC code: MMs02495838

Type: Neutral
Formula: C₁₀H₁₁ClFN₅O₃

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1F

InChI:

InChI=1/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4-,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1162 kcal/mol

Physical Properties
Molecular Weight: 303.681 g/mol	logS: -2.82494	SlogP: 0.166	Reactive groups: 1

Topological Properties
Globularity: 0.068086	Sterimol/B1: 2.5545	Sterimol/B2: 3.11685	Sterimol/B3: 3.55872
Sterimol/B4: 6.51529	Sterimol/L: 12.9886

Surface and Volume Properties
Accessible surface: 468.854	Positive charged surface: 288.5	Negative charged surface: 180.354	Volume: 233.25
Hydrophobic surface: 207.763	Hydrophilic surface: 261.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.