MMsINC Database Search


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MMsINC code: MMs01753902

Type: Neutral
Formula: C₁₂H₁₀FN₃O₂

SMILES:

Fc1cc2c3N=CN(CCO)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C12H10FN3O2/c13-7-1-2-9-8(5-7)10-11(15-9)12(18)16(3-4-17)6-14-10/h1-2,5-6,15,17H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.496 kcal/mol

Physical Properties
Molecular Weight: 247.229 g/mol	logS: -2.517	SlogP: 1.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0457417	Sterimol/B1: 3.09403	Sterimol/B2: 3.13434	Sterimol/B3: 3.6758
Sterimol/B4: 4.23567	Sterimol/L: 13.9307

Surface and Volume Properties
Accessible surface: 432.458	Positive charged surface: 266.991	Negative charged surface: 159.656	Volume: 213.375
Hydrophobic surface: 290.272	Hydrophilic surface: 142.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.