MMsINC Database Search


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MMsINC code: MMs02679005

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccccc1C(=O)Nc1ccccc1-c1nn(nn1)CC

InChI:

InChI=1/C16H14FN5O/c1-2-22-20-15(19-21-22)12-8-4-6-10-14(12)18-16(23)11-7-3-5-9-13(11)17/h3-10H,2H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.271 kcal/mol

Physical Properties
Molecular Weight: 311.32 g/mol	logS: -4.50731	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0458914	Sterimol/B1: 2.09058	Sterimol/B2: 2.26556	Sterimol/B3: 3.82292
Sterimol/B4: 9.3681	Sterimol/L: 14.6731

Surface and Volume Properties
Accessible surface: 538.631	Positive charged surface: 304.402	Negative charged surface: 234.23	Volume: 283
Hydrophobic surface: 439.024	Hydrophilic surface: 99.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.