MMsINC Database Search


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MMsINC code: MMs01206527

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1c(nc2c(cccc2)c1NC1CC1)C1CC1

InChI:

InChI=1/C14H15N3/c1-2-4-12-11(3-1)14(15-10-7-8-10)17-13(16-12)9-5-6-9/h1-4,9-10H,5-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1854 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.08831	SlogP: 3.0815	Reactive groups: 0

Topological Properties
Globularity: 0.0610075	Sterimol/B1: 2.4267	Sterimol/B2: 2.82025	Sterimol/B3: 3.0722
Sterimol/B4: 8.86443	Sterimol/L: 11.7857

Surface and Volume Properties
Accessible surface: 473.073	Positive charged surface: 297.038	Negative charged surface: 170.5	Volume: 234.5
Hydrophobic surface: 350.29	Hydrophilic surface: 122.783

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.