MMsINC Database Search


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MMsINC code: MMs01825845

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

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

InChI:

InChI=1/C14H14FN3O/c1-2-3-6-18-8-16-12-10-7-9(15)4-5-11(10)17-13(12)14(18)19/h4-5,7-8,17H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0821 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -3.76374	SlogP: 3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0454684	Sterimol/B1: 2.09065	Sterimol/B2: 3.67491	Sterimol/B3: 4.14201
Sterimol/B4: 4.41068	Sterimol/L: 16.1784

Surface and Volume Properties
Accessible surface: 479.144	Positive charged surface: 297.397	Negative charged surface: 176.546	Volume: 238.375
Hydrophobic surface: 358.265	Hydrophilic surface: 120.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.