MMsINC Database Search


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MMsINC code: MMs00294176

Type: Neutral
Formula: C₁₃H₁₄FN₅O

SMILES:

Fc1ccc(NC(NC=2NC(=O)C(C)=C(N=2)C)=N)cc1

InChI:

InChI=1/C13H14FN5O/c1-7-8(2)16-13(18-11(7)20)19-12(15)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.18933 kcal/mol

Physical Properties
Molecular Weight: 275.287 g/mol	logS: -3.37906	SlogP: 1.54167	Reactive groups: 0

Topological Properties
Globularity: 0.0213662	Sterimol/B1: 2.4712	Sterimol/B2: 2.70876	Sterimol/B3: 3.21494
Sterimol/B4: 5.98321	Sterimol/L: 14.6877

Surface and Volume Properties
Accessible surface: 474.823	Positive charged surface: 283.972	Negative charged surface: 190.85	Volume: 247.125
Hydrophobic surface: 313.692	Hydrophilic surface: 161.131

Pharmacophoric Properties
Hydrogen bond donors: 4	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.