MMsINC Database Search


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MMsINC code: MMs00424783

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

[nH]1c2c(nc1C1CCNCC1)cccc2

InChI:

InChI=1/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6864 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.86531	SlogP: 2.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0739684	Sterimol/B1: 2.81872	Sterimol/B2: 3.02461	Sterimol/B3: 3.51836
Sterimol/B4: 4.40546	Sterimol/L: 13.4142

Surface and Volume Properties
Accessible surface: 424.223	Positive charged surface: 301.711	Negative charged surface: 122.513	Volume: 205.875
Hydrophobic surface: 353.997	Hydrophilic surface: 70.226

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

MMs00424784
ASINEX-ZINC04992655