MMsINC Database Search


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MMsINC code: MMs02819824

Type: Neutral
Formula: C₁₀H₁₇N₃

SMILES:

n1cnc(N)c(CCC(C)C)c1C

InChI:

InChI=1/C10H17N3/c1-7(2)4-5-9-8(3)12-6-13-10(9)11/h6-7H,4-5H2,1-3H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5458 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -2.85462	SlogP: 1.95579	Reactive groups: 0

Topological Properties
Globularity: 0.12485	Sterimol/B1: 2.1662	Sterimol/B2: 3.03603	Sterimol/B3: 3.26425
Sterimol/B4: 6.97929	Sterimol/L: 12.2921

Surface and Volume Properties
Accessible surface: 396.733	Positive charged surface: 291.813	Negative charged surface: 104.92	Volume: 196.875
Hydrophobic surface: 237.383	Hydrophilic surface: 159.35

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.