MMsINC Database Search


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MMsINC code: MMs00091611

Type: Neutral
Formula: C₁₃H₁₅FN₅+

SMILES:

Fc1ccccc1NC(=[NH2+])Nc1nc(cc(n1)C)C

InChI:

InChI=1/C13H14FN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-6-4-3-5-10(11)14/h3-7H,1-2H3,(H3,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-59.0816 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -3.85478	SlogP: 0.87164	Reactive groups: 0

Topological Properties
Globularity: 0.0255486	Sterimol/B1: 2.00315	Sterimol/B2: 2.44066	Sterimol/B3: 2.85096
Sterimol/B4: 7.80524	Sterimol/L: 14.957

Surface and Volume Properties
Accessible surface: 487.774	Positive charged surface: 321.408	Negative charged surface: 166.366	Volume: 246.875
Hydrophobic surface: 369.79	Hydrophilic surface: 117.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00091612
ASINEX-ZINC00203285