MMsINC Database Search


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MMsINC code: MMs02046011

Type: Neutral
Formula: C₁₄H₁₄FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCC)cc1

InChI:

InChI=1/C14H14FN5/c1-2-7-16-13-12-8-19-20(14(12)18-9-17-13)11-5-3-10(15)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9906 kcal/mol

Physical Properties
Molecular Weight: 271.299 g/mol	logS: -3.98451	SlogP: 2.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0167057	Sterimol/B1: 2.51806	Sterimol/B2: 2.68477	Sterimol/B3: 4.22946
Sterimol/B4: 4.56569	Sterimol/L: 17.6073

Surface and Volume Properties
Accessible surface: 505.274	Positive charged surface: 337.747	Negative charged surface: 160.712	Volume: 255.75
Hydrophobic surface: 399.162	Hydrophilic surface: 106.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.