MMsINC Database Search


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MMsINC code: MMs00085819

Type: Neutral
Formula: C₁₅H₁₅FN₄O

SMILES:

Fc1ccc(cc1)\C=N\NC(=O)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C15H15FN4O/c16-11-7-5-10(6-8-11)9-17-20-15(21)14-12-3-1-2-4-13(12)18-19-14/h5-9H,1-4H2,(H,18,19)(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0915 kcal/mol

Physical Properties
Molecular Weight: 286.31 g/mol	logS: -3.5109	SlogP: 2.19144	Reactive groups: 0

Topological Properties
Globularity: 0.0100473	Sterimol/B1: 2.93196	Sterimol/B2: 2.97495	Sterimol/B3: 3.27708
Sterimol/B4: 5.3308	Sterimol/L: 17.7555

Surface and Volume Properties
Accessible surface: 525.207	Positive charged surface: 345.392	Negative charged surface: 179.816	Volume: 265.25
Hydrophobic surface: 384.309	Hydrophilic surface: 140.898

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00085820
ASINEX-ZINC00179289