MMsINC Database Search


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MMsINC code: MMs03204571

Type: Neutral
Formula: C₇H₁₀FN₃O₂

SMILES:

FCC(N)(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3093 kcal/mol

Physical Properties
Molecular Weight: 187.174 g/mol	logS: -0.18794	SlogP: -0.29623	Reactive groups: 1

Topological Properties
Globularity: 0.184125	Sterimol/B1: 2.68294	Sterimol/B2: 3.14782	Sterimol/B3: 3.34605
Sterimol/B4: 4.51005	Sterimol/L: 11.3224

Surface and Volume Properties
Accessible surface: 347.94	Positive charged surface: 250.889	Negative charged surface: 97.0506	Volume: 159.5
Hydrophobic surface: 154.924	Hydrophilic surface: 193.016

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.