MMsINC Database Search


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MMsINC code: MMs02203776

Type: Neutral
Formula: C₁₄H₁₄FN₃

SMILES:

Fc1cc(N\N=C(\C)/c2ccncc2)ccc1C

InChI:

InChI=1/C14H14FN3/c1-10-3-4-13(9-14(10)15)18-17-11(2)12-5-7-16-8-6-12/h3-9,18H,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4591 kcal/mol

Physical Properties
Molecular Weight: 243.285 g/mol	logS: -2.51038	SlogP: 3.36522	Reactive groups: 0

Topological Properties
Globularity: 0.0310262	Sterimol/B1: 2.64673	Sterimol/B2: 2.92346	Sterimol/B3: 4.42528
Sterimol/B4: 5.02885	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 474.368	Positive charged surface: 302.836	Negative charged surface: 171.532	Volume: 239.375
Hydrophobic surface: 440.018	Hydrophilic surface: 34.35

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.