MMsINC Database Search


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MMsINC code: MMs02807934

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

n1c2c(n(CC(C)C)c1N)cccc2

InChI:

InChI=1/C11H15N3/c1-8(2)7-14-10-6-4-3-5-9(10)13-11(14)12/h3-6,8H,7H2,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9245 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -2.75196	SlogP: 2.5409	Reactive groups: 0

Topological Properties
Globularity: 0.093231	Sterimol/B1: 2.38713	Sterimol/B2: 4.08849	Sterimol/B3: 4.4105
Sterimol/B4: 4.58522	Sterimol/L: 11.7533

Surface and Volume Properties
Accessible surface: 402.008	Positive charged surface: 259.561	Negative charged surface: 142.447	Volume: 198
Hydrophobic surface: 278.49	Hydrophilic surface: 123.518

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.