MMsINC Database Search


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MMsINC code: MMs02355738

Type: Neutral
Formula: C₉H₁₃N₄+

SMILES:

[NH+](Cc1c2nccnc2[nH]c1)(C)C

InChI:

InChI=1/C9H12N4/c1-13(2)6-7-5-12-9-8(7)10-3-4-11-9/h3-5H,6H2,1-2H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8903 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -0.68398	SlogP: -0.1312	Reactive groups: 0

Topological Properties
Globularity: 0.097347	Sterimol/B1: 2.75722	Sterimol/B2: 3.52247	Sterimol/B3: 4.05616
Sterimol/B4: 4.60064	Sterimol/L: 11.9959

Surface and Volume Properties
Accessible surface: 381.949	Positive charged surface: 333.384	Negative charged surface: 48.5652	Volume: 183.25
Hydrophobic surface: 246.989	Hydrophilic surface: 134.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02355739
NCID-ZINC01733230