MMsINC Database Search


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MMsINC code: MMs02376423

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1c2c(ccc(N)c2)c(cc1N(C)C)C

InChI:

InChI=1/C12H15N3/c1-8-6-12(15(2)3)14-11-7-9(13)4-5-10(8)11/h4-7H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.803 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.40689	SlogP: 2.19142	Reactive groups: 0

Topological Properties
Globularity: 0.019583	Sterimol/B1: 1.98515	Sterimol/B2: 2.58643	Sterimol/B3: 2.67995
Sterimol/B4: 7.35135	Sterimol/L: 12.7151

Surface and Volume Properties
Accessible surface: 424.261	Positive charged surface: 320.174	Negative charged surface: 98.7764	Volume: 209.625
Hydrophobic surface: 342.919	Hydrophilic surface: 81.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.