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MMsINC code: MMs01316737

Type: Neutral
Formula: C₉H₁₄N₄+2

SMILES:

[nH+]1c2n(cc1C[NH3+])C(=CC(=N2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8122 kcal/mol

Physical Properties
Molecular Weight: 178.239 g/mol	logS: -1.44448	SlogP: 0.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0465119	Sterimol/B1: 2.16325	Sterimol/B2: 2.72706	Sterimol/B3: 2.94182
Sterimol/B4: 6.59162	Sterimol/L: 12.4051

Surface and Volume Properties
Accessible surface: 399.36	Positive charged surface: 324.739	Negative charged surface: 74.621	Volume: 182.375
Hydrophobic surface: 237.223	Hydrophilic surface: 162.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01316738
ENAMINE-ZINC03227016