MMsINC Database Search


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MMsINC code: MMs03286536

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

N1=C(NN(CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C12H17N3/c1-12(2)9-15(3)14-11(13-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0255 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -2.20191	SlogP: 1.6618	Reactive groups: 0

Topological Properties
Globularity: 0.0886531	Sterimol/B1: 2.16939	Sterimol/B2: 3.23807	Sterimol/B3: 4.86935
Sterimol/B4: 6.26795	Sterimol/L: 12.0876

Surface and Volume Properties
Accessible surface: 435.738	Positive charged surface: 305.408	Negative charged surface: 130.33	Volume: 218
Hydrophobic surface: 380.647	Hydrophilic surface: 55.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.