MMsINC Database Search


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MMsINC code: MMs01073234

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NCC(C)C

InChI:

InChI=1/C13H17N3/c1-9(2)7-14-13-11-6-10(3)4-5-12(11)15-8-16-13/h4-6,8-9H,7H2,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1936 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -3.44681	SlogP: 3.00612	Reactive groups: 0

Topological Properties
Globularity: 0.0406747	Sterimol/B1: 2.09791	Sterimol/B2: 2.6429	Sterimol/B3: 3.48974
Sterimol/B4: 8.30576	Sterimol/L: 13.4895

Surface and Volume Properties
Accessible surface: 461.891	Positive charged surface: 316.913	Negative charged surface: 139.667	Volume: 227.375
Hydrophobic surface: 343.019	Hydrophilic surface: 118.872

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.