MMsINC Database Search


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MMsINC code: MMs00091722

Type: Neutral
Formula: C₁₁H₁₄FN₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.8904 kcal/mol

Physical Properties
Molecular Weight: 235.266 g/mol	logS: -3.10645	SlogP: 1.2476	Reactive groups: 0

Topological Properties
Globularity: 0.080687	Sterimol/B1: 2.45357	Sterimol/B2: 3.66717	Sterimol/B3: 4.21556
Sterimol/B4: 5.36169	Sterimol/L: 13.679

Surface and Volume Properties
Accessible surface: 449.82	Positive charged surface: 289.057	Negative charged surface: 160.763	Volume: 219.875
Hydrophobic surface: 289.76	Hydrophilic surface: 160.06

Pharmacophoric Properties
Hydrogen bond donors: 3	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.