MMsINC Database Search


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MMsINC code: MMs01206401

Type: Ionized
Formula: C₁₅H₂₀FN₄O+

SMILES:

Fc1ccc(-n2ncc(C(=O)NCC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3219 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -2.16679	SlogP: 0.19412	Reactive groups: 0

Topological Properties
Globularity: 0.0360894	Sterimol/B1: 2.21722	Sterimol/B2: 2.29086	Sterimol/B3: 4.84047
Sterimol/B4: 5.66598	Sterimol/L: 18.3366

Surface and Volume Properties
Accessible surface: 559.185	Positive charged surface: 390.6	Negative charged surface: 168.586	Volume: 289.375
Hydrophobic surface: 441.922	Hydrophilic surface: 117.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01206400
COMGENEX-ZINC06774372