MMsINC Database Search


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MMsINC code: MMs01206689

Type: Ionized
Formula: C₁₅H₂₀FN₄O+

SMILES:

Fc1cc(-n2ncc(C(=O)NCC[NH+](C)C)c2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.621 kcal/mol

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

Topological Properties
Globularity: 0.042016	Sterimol/B1: 2.11142	Sterimol/B2: 2.34424	Sterimol/B3: 4.4584
Sterimol/B4: 5.95777	Sterimol/L: 17.9536

Surface and Volume Properties
Accessible surface: 554.836	Positive charged surface: 389.048	Negative charged surface: 165.788	Volume: 288
Hydrophobic surface: 442.132	Hydrophilic surface: 112.704

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:

MMs01206688
COMGENEX-ZINC06774623