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MMsINC code: MMs00042561

Type: Neutral
Formula: C₈H₁₁ClFN₅+2

SMILES:

Clc1cc(NC(=[NH2+])NC(=[NH2+])N)ccc1F

InChI:

InChI=1/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-88.1477 kcal/mol

Physical Properties
Molecular Weight: 231.662 g/mol	logS: -3.14472	SlogP: -2.3305	Reactive groups: 0

Topological Properties
Globularity: 0.047588	Sterimol/B1: 2.21691	Sterimol/B2: 3.06982	Sterimol/B3: 3.09356
Sterimol/B4: 5.94914	Sterimol/L: 12.8657

Surface and Volume Properties
Accessible surface: 424.497	Positive charged surface: 257.892	Negative charged surface: 166.605	Volume: 196.5
Hydrophobic surface: 210.079	Hydrophilic surface: 214.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00042562
APOLLO-ZINC00088731