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MMsINC code: MMs01829331

Type: Neutral
Formula: C₁₆H₁₈FN₅O

SMILES:

Fc1cc2c3N=CN(CCN4CCNCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H18FN5O/c17-11-1-2-13-12(9-11)14-15(20-13)16(23)22(10-19-14)8-7-21-5-3-18-4-6-21/h1-2,9-10,18,20H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0846 kcal/mol

Physical Properties
Molecular Weight: 315.352 g/mol	logS: -2.53321	SlogP: 1.3278	Reactive groups: 0

Topological Properties
Globularity: 0.0367781	Sterimol/B1: 3.17406	Sterimol/B2: 3.36082	Sterimol/B3: 3.56032
Sterimol/B4: 4.26907	Sterimol/L: 17.8773

Surface and Volume Properties
Accessible surface: 544.946	Positive charged surface: 381.277	Negative charged surface: 157.858	Volume: 288.375
Hydrophobic surface: 412.088	Hydrophilic surface: 132.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01829332
IBS-ZINC02310428