MMsINC Database Search


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MMsINC code: MMs00482820

Type: Neutral
Formula: C₉H₁₅N₃O₂

SMILES:

O(C(=O)C(N(C)C)Cc1nc[nH]c1)C

InChI:

InChI=1/C9H15N3O2/c1-12(2)8(9(13)14-3)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2334 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: -0.48311	SlogP: 0.05537	Reactive groups: 0

Topological Properties
Globularity: 0.175708	Sterimol/B1: 2.51145	Sterimol/B2: 2.52419	Sterimol/B3: 4.52164
Sterimol/B4: 6.03575	Sterimol/L: 12.2258

Surface and Volume Properties
Accessible surface: 406.117	Positive charged surface: 356.994	Negative charged surface: 49.1239	Volume: 193.875
Hydrophobic surface: 326.276	Hydrophilic surface: 79.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482821
BACHEM-ZINC02244319