MMsINC Database Search


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MMsINC code: MMs02480234

Type: Neutral
Formula: C₈H₁₁F₂N₅+2

SMILES:

Fc1cc(NC(=[NH2+])NC(=[NH2+])N)ccc1F

InChI:

InChI=1/C8H9F2N5/c9-5-2-1-4(3-6(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)=-89.0826 kcal/mol

Physical Properties
Molecular Weight: 215.207 g/mol	logS: -2.70541	SlogP: -2.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0625487	Sterimol/B1: 2.4224	Sterimol/B2: 3.13555	Sterimol/B3: 3.34497
Sterimol/B4: 4.6408	Sterimol/L: 12.3764

Surface and Volume Properties
Accessible surface: 409.843	Positive charged surface: 268.657	Negative charged surface: 141.186	Volume: 184.125
Hydrophobic surface: 194.441	Hydrophilic surface: 215.402

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

MMs02480235
NCID-ZINC05607976