MMsINC Database Search


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MMsINC code: MMs00896524

Type: Neutral
Formula: C₂₀H₁₇FN₄O₂

SMILES:

Fc1ccccc1CNC(=O)CN1N2C(=NC(=O)C=C2C)c2c1cccc2

InChI:

InChI=1/C20H17FN4O2/c1-13-10-18(26)23-20-15-7-3-5-9-17(15)24(25(13)20)12-19(27)22-11-14-6-2-4-8-16(14)21/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)=109.84 kcal/mol

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

Topological Properties
Globularity: 0.0413091	Sterimol/B1: 2.52802	Sterimol/B2: 3.03165	Sterimol/B3: 3.99636
Sterimol/B4: 8.85605	Sterimol/L: 16.5708

Surface and Volume Properties
Accessible surface: 600.558	Positive charged surface: 320.679	Negative charged surface: 279.879	Volume: 331
Hydrophobic surface: 476.571	Hydrophilic surface: 123.987

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.