MMsINC Database Search


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MMsINC code: MMs02267826

Type: Neutral
Formula: C₁₁H₁₄FN₅

SMILES:

Fc1ccccc1N1C(N=C(N=C1N)N)(C)C

InChI:

InChI=1/C11H14FN5/c1-11(2)16-9(13)15-10(14)17(11)8-6-4-3-5-7(8)12/h3-6H,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.39037 kcal/mol

Physical Properties
Molecular Weight: 235.266 g/mol	logS: -3.10645	SlogP: 1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.283694	Sterimol/B1: 2.3895	Sterimol/B2: 3.38503	Sterimol/B3: 4.4295
Sterimol/B4: 6.62218	Sterimol/L: 12.3955

Surface and Volume Properties
Accessible surface: 422.936	Positive charged surface: 268.944	Negative charged surface: 153.992	Volume: 220
Hydrophobic surface: 232.98	Hydrophilic surface: 189.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.