MMsINC Database Search


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MMsINC code: MMs00254610

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)C

InChI:

InChI=1/C19H19FN4O2/c1-12(25)21-10-9-18-23-16-11-15(7-8-17(16)24(18)2)22-19(26)13-3-5-14(20)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.963 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.01034	SlogP: 3.00247	Reactive groups: 0

Topological Properties
Globularity: 0.0166405	Sterimol/B1: 3.13363	Sterimol/B2: 3.23684	Sterimol/B3: 3.69203
Sterimol/B4: 6.37219	Sterimol/L: 21.4471

Surface and Volume Properties
Accessible surface: 629.781	Positive charged surface: 384.233	Negative charged surface: 245.548	Volume: 332.75
Hydrophobic surface: 512.046	Hydrophilic surface: 117.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.