MMsINC Database Search


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MMsINC code: MMs00896527

Type: Neutral
Formula: C₂₀H₁₇FN₄O₂

SMILES:

Fc1cc(ccc1)CNC(=O)CN1N2C(=NC(=O)C=C2C)c2c1cccc2

InChI:

InChI=1/C20H17FN4O2/c1-13-9-18(26)23-20-16-7-2-3-8-17(16)24(25(13)20)12-19(27)22-11-14-5-4-6-15(21)10-14/h2-10H,11-12H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.058 kcal/mol

Physical Properties
Molecular Weight: 364.38 g/mol	logS: -4.82135	SlogP: 2.6361	Reactive groups: 0

Topological Properties
Globularity: 0.038312	Sterimol/B1: 2.53597	Sterimol/B2: 2.99499	Sterimol/B3: 3.93658
Sterimol/B4: 8.88343	Sterimol/L: 16.563

Surface and Volume Properties
Accessible surface: 602.833	Positive charged surface: 320.383	Negative charged surface: 282.45	Volume: 333.125
Hydrophobic surface: 476.105	Hydrophilic surface: 126.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.