MMsINC Database Search


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MMsINC code: MMs01447284

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1c2c(ccc(C)c2C)c(cc1NN)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1937 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -3.0938	SlogP: 2.44566	Reactive groups: 0

Topological Properties
Globularity: 0.0259599	Sterimol/B1: 2.53765	Sterimol/B2: 2.55565	Sterimol/B3: 4.56125
Sterimol/B4: 5.48713	Sterimol/L: 11.4629

Surface and Volume Properties
Accessible surface: 413.392	Positive charged surface: 265.12	Negative charged surface: 143.3	Volume: 210.5
Hydrophobic surface: 302.766	Hydrophilic surface: 110.626

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