MMsINC Database Search


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MMsINC code: MMs03019601

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c(N)c2c(cc1N(CC)CC)cccc2

InChI:

InChI=1/C13H17N3/c1-3-16(4-2)12-9-10-7-5-6-8-11(10)13(14)15-12/h5-9H,3-4H2,1-2H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7827 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.92985	SlogP: 2.6632	Reactive groups: 0

Topological Properties
Globularity: 0.0653614	Sterimol/B1: 2.17835	Sterimol/B2: 2.45558	Sterimol/B3: 4.02937
Sterimol/B4: 7.11489	Sterimol/L: 12.2575

Surface and Volume Properties
Accessible surface: 437.607	Positive charged surface: 298.268	Negative charged surface: 130.789	Volume: 229.5
Hydrophobic surface: 305.53	Hydrophilic surface: 132.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.