MMsINC Database Search


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MMsINC code: MMs01775167

Type: Neutral
Formula: C₁₄H₁₅FN₄

SMILES:

Fc1cc2c3ncnc(NCCCC)c3[nH]c2cc1

InChI:

InChI=1/C14H15FN4/c1-2-3-6-16-14-13-12(17-8-18-14)10-7-9(15)4-5-11(10)19-13/h4-5,7-8,19H,2-3,6H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5406 kcal/mol

Physical Properties
Molecular Weight: 258.3 g/mol	logS: -3.84002	SlogP: 3.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0112863	Sterimol/B1: 2.37574	Sterimol/B2: 2.37576	Sterimol/B3: 3.43881
Sterimol/B4: 6.58059	Sterimol/L: 17.1218

Surface and Volume Properties
Accessible surface: 499.55	Positive charged surface: 331.581	Negative charged surface: 162.296	Volume: 247.125
Hydrophobic surface: 372.678	Hydrophilic surface: 126.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.