MMsINC Database Search


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MMsINC code: MMs01044648

Type: Ionized
Formula: C₁₈H₁₉FN₅O+

SMILES:

Fc1ccccc1-c1oc(nn1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H18FN5O/c19-15-6-2-1-5-14(15)18-22-21-17(25-18)13-23-9-11-24(12-10-23)16-7-3-4-8-20-16/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1864 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.24948	SlogP: 1.4422	Reactive groups: 0

Topological Properties
Globularity: 0.072228	Sterimol/B1: 2.34807	Sterimol/B2: 2.36876	Sterimol/B3: 4.64147
Sterimol/B4: 6.51396	Sterimol/L: 18.5623

Surface and Volume Properties
Accessible surface: 598.455	Positive charged surface: 398.109	Negative charged surface: 200.346	Volume: 322
Hydrophobic surface: 491.987	Hydrophilic surface: 106.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01044647
CHEMDIV-ZINC06823390