MMsINC Database Search


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MMsINC code: MMs01205666

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(nc2c(cccc2)c1NCC)C1CC1

InChI:

InChI=1/C13H15N3/c1-2-14-13-10-5-3-4-6-11(10)15-12(16-13)9-7-8-9/h3-6,9H,2,7-8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.306 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -2.86314	SlogP: 2.939	Reactive groups: 0

Topological Properties
Globularity: 0.0464138	Sterimol/B1: 2.5556	Sterimol/B2: 2.62967	Sterimol/B3: 3.1375
Sterimol/B4: 8.28933	Sterimol/L: 12.0031

Surface and Volume Properties
Accessible surface: 458.04	Positive charged surface: 301.15	Negative charged surface: 151.355	Volume: 224
Hydrophobic surface: 349.109	Hydrophilic surface: 108.931

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.