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MMsINC code: MMs01206400

Type: Neutral
Formula: C₁₅H₁₉FN₄O

SMILES:

Fc1ccc(-n2ncc(C(=O)NCCN(C)C)c2C)cc1

InChI:

InChI=1/C15H19FN4O/c1-11-14(15(21)17-8-9-19(2)3)10-18-20(11)13-6-4-12(16)5-7-13/h4-7,10H,8-9H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8475 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -2.19118	SlogP: 1.61122	Reactive groups: 0

Topological Properties
Globularity: 0.0284626	Sterimol/B1: 1.99578	Sterimol/B2: 3.11496	Sterimol/B3: 3.34304
Sterimol/B4: 5.64773	Sterimol/L: 18.8202

Surface and Volume Properties
Accessible surface: 551.458	Positive charged surface: 382.367	Negative charged surface: 169.091	Volume: 281.375
Hydrophobic surface: 489.386	Hydrophilic surface: 62.072

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

MMs01206401
COMGENEX-ZINC06774372