MMsINC Database Search


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MMsINC code: MMs02929431

Type: Neutral
Formula: C₁₅H₁₇FN₄O

SMILES:

Fc1ccccc1\C=N\c1cnn(C)c1C(=O)NCCC

InChI:

InChI=1/C15H17FN4O/c1-3-8-17-15(21)14-13(10-19-20(14)2)18-9-11-6-4-5-7-12(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.929 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -2.76268	SlogP: 2.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0379382	Sterimol/B1: 2.21778	Sterimol/B2: 2.68364	Sterimol/B3: 4.00382
Sterimol/B4: 9.00477	Sterimol/L: 15.3412

Surface and Volume Properties
Accessible surface: 560.163	Positive charged surface: 384.329	Negative charged surface: 175.833	Volume: 278.75
Hydrophobic surface: 454.81	Hydrophilic surface: 105.353

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.