MMsINC Database Search


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MMsINC code: MMs02105580

Type: Neutral
Formula: C₁₈H₁₉FN₄O₃

SMILES:

Fc1cc(ccc1OC)-c1nc(ncc1C)N1NC(C)=C(CCO)C1=O

InChI:

InChI=1/C18H19FN4O3/c1-10-9-20-18(23-17(25)13(6-7-24)11(2)22-23)21-16(10)12-4-5-15(26-3)14(19)8-12/h4-5,8-9,22,24H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.572 kcal/mol

Physical Properties
Molecular Weight: 358.373 g/mol	logS: -4.00042	SlogP: 2.10732	Reactive groups: 0

Topological Properties
Globularity: 0.0360464	Sterimol/B1: 2.50618	Sterimol/B2: 2.82354	Sterimol/B3: 3.70563
Sterimol/B4: 7.91608	Sterimol/L: 19.0522

Surface and Volume Properties
Accessible surface: 611.686	Positive charged surface: 411.66	Negative charged surface: 197.423	Volume: 327
Hydrophobic surface: 470.589	Hydrophilic surface: 141.097

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.