MMsINC Database Search


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MMsINC code: MMs02327427

Type: Neutral
Formula: C₉H₁₄N₅+

SMILES:

[N+](CC)(C)(C)c1ncnc2nc[nH]c12

InChI:

InChI=1/C9H14N5/c1-4-14(2,3)9-7-8(11-5-10-7)12-6-13-9/h5-6H,4H2,1-3H3,(H,10,11,12,13)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7159 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -1.90744	SlogP: 0.9397	Reactive groups: 0

Topological Properties
Globularity: 0.146499	Sterimol/B1: 3.57365	Sterimol/B2: 3.57481	Sterimol/B3: 3.70954
Sterimol/B4: 5.19844	Sterimol/L: 11.2167

Surface and Volume Properties
Accessible surface: 371.481	Positive charged surface: 308.655	Negative charged surface: 62.8258	Volume: 189.25
Hydrophobic surface: 215.815	Hydrophilic surface: 155.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs02327428
NCID-ZINC01696709