MMsINC Database Search


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MMsINC code: MMs00812292

Type: Neutral
Formula: C₉H₁₂N₅+

SMILES:

[nH+]1ccccc1NC(n1ncnc1)C

InChI:

InChI=1/C9H11N5/c1-8(14-7-10-6-12-14)13-9-4-2-3-5-11-9/h2-8H,1H3,(H,11,13)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6646 kcal/mol

Physical Properties
Molecular Weight: 190.23 g/mol	logS: -0.70486	SlogP: 0.8183	Reactive groups: 0

Topological Properties
Globularity: 0.0757226	Sterimol/B1: 2.24581	Sterimol/B2: 2.3767	Sterimol/B3: 4.21803
Sterimol/B4: 5.35773	Sterimol/L: 12.8837

Surface and Volume Properties
Accessible surface: 401.036	Positive charged surface: 297.818	Negative charged surface: 103.218	Volume: 188
Hydrophobic surface: 249.396	Hydrophilic surface: 151.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00812293
CHEMBRIDGE-ZINC04947284