MMsINC Database Search


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MMsINC code: MMs00328143

Type: Neutral
Formula: C₁₄H₁₅FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2NCCO)C

InChI:

InChI=1/C14H15FN6O/c1-9-17-13(16-6-7-22)12-14(18-9)21(20-19-12)8-10-4-2-3-5-11(10)15/h2-5,22H,6-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8201 kcal/mol

Physical Properties
Molecular Weight: 302.313 g/mol	logS: -2.67838	SlogP: 1.38772	Reactive groups: 0

Topological Properties
Globularity: 0.102226	Sterimol/B1: 2.00504	Sterimol/B2: 3.97393	Sterimol/B3: 4.14246
Sterimol/B4: 7.59618	Sterimol/L: 15.1703

Surface and Volume Properties
Accessible surface: 533.91	Positive charged surface: 358.959	Negative charged surface: 174.95	Volume: 274.5
Hydrophobic surface: 377.513	Hydrophilic surface: 156.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.