MMsINC Database Search


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MMsINC code: MMs00843658

Type: Neutral
Formula: C₁₆H₁₄FN₅

SMILES:

Fc1ccccc1C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C16H14FN5/c17-13-6-2-1-5-12(13)15-8-14(11-4-3-7-18-9-11)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8046 kcal/mol

Physical Properties
Molecular Weight: 295.321 g/mol	logS: -3.19884	SlogP: 3.1495	Reactive groups: 0

Topological Properties
Globularity: 0.205682	Sterimol/B1: 3.23018	Sterimol/B2: 4.11874	Sterimol/B3: 4.53173
Sterimol/B4: 5.57161	Sterimol/L: 13.472

Surface and Volume Properties
Accessible surface: 492.614	Positive charged surface: 310.058	Negative charged surface: 182.556	Volume: 267.75
Hydrophobic surface: 378.081	Hydrophilic surface: 114.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.