MMsINC Database Search


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MMsINC code: MMs02241446

Type: Neutral
Formula: C₁₄H₁₃FN₄

SMILES:

Fc1ccc(Nc2nc(nc3[nH]cc(c23)C)C)cc1

InChI:

InChI=1/C14H13FN4/c1-8-7-16-13-12(8)14(18-9(2)17-13)19-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8187 kcal/mol

Physical Properties
Molecular Weight: 256.284 g/mol	logS: -4.19402	SlogP: 3.45744	Reactive groups: 0

Topological Properties
Globularity: 0.0398581	Sterimol/B1: 2.11445	Sterimol/B2: 2.6364	Sterimol/B3: 2.86429
Sterimol/B4: 8.57189	Sterimol/L: 13.7194

Surface and Volume Properties
Accessible surface: 470.617	Positive charged surface: 277.843	Negative charged surface: 187.473	Volume: 239.625
Hydrophobic surface: 382.701	Hydrophilic surface: 87.916

Pharmacophoric Properties
Hydrogen bond donors: 3	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.