MMsINC Database Search


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MMsINC code: MMs02610834

Type: Neutral
Formula: C₂₁H₁₇FN₆

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ncc(cn2)C)c1)-c1ncccc1

InChI:

InChI=1/C21H17FN6/c1-14-11-24-20(25-12-14)13-26-19-10-18(15-5-7-16(22)8-6-15)27-21(28-19)17-4-2-3-9-23-17/h2-12H,13H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9549 kcal/mol

Physical Properties
Molecular Weight: 372.407 g/mol	logS: -5.14499	SlogP: 4.32162	Reactive groups: 0

Topological Properties
Globularity: 0.0215871	Sterimol/B1: 3.6218	Sterimol/B2: 3.62256	Sterimol/B3: 6.99058
Sterimol/B4: 7.79146	Sterimol/L: 17.2401

Surface and Volume Properties
Accessible surface: 664.15	Positive charged surface: 420.246	Negative charged surface: 238.339	Volume: 353.375
Hydrophobic surface: 554.825	Hydrophilic surface: 109.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.