MMsINC Database Search


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MMsINC code: MMs00520845

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(cc(nc1Nc1ccccc1C)C)C

InChI:

InChI=1/C13H15N3/c1-9-6-4-5-7-12(9)16-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3974 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.29705	SlogP: 3.14546	Reactive groups: 0

Topological Properties
Globularity: 0.0382135	Sterimol/B1: 2.14078	Sterimol/B2: 2.2126	Sterimol/B3: 3.3021
Sterimol/B4: 6.93697	Sterimol/L: 12.944

Surface and Volume Properties
Accessible surface: 456.005	Positive charged surface: 291.41	Negative charged surface: 164.595	Volume: 222.25
Hydrophobic surface: 417.931	Hydrophilic surface: 38.074

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.