MMsINC Database Search


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MMsINC code: MMs02464918

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

[nH]1c2c(nc1C)cc(cc2NCCC)C

InChI:

InChI=1/C12H17N3/c1-4-5-13-10-6-8(2)7-11-12(10)15-9(3)14-11/h6-7,13H,4-5H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5462 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -2.59623	SlogP: 3.00164	Reactive groups: 0

Topological Properties
Globularity: 0.0271455	Sterimol/B1: 2.51019	Sterimol/B2: 2.51392	Sterimol/B3: 3.85125
Sterimol/B4: 6.89817	Sterimol/L: 13.6647

Surface and Volume Properties
Accessible surface: 457.378	Positive charged surface: 316.659	Negative charged surface: 140.719	Volume: 218.375
Hydrophobic surface: 375.89	Hydrophilic surface: 81.488

Pharmacophoric Properties
Hydrogen bond donors: 3	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.