MMsINC Database Search


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MMsINC code: MMs00484137

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

O(C(=O)C(N)Cc1ncn(c1)C)C

InChI:

InChI=1/C8H13N3O2/c1-11-4-6(10-5-11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7365 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: -0.17059	SlogP: -0.17793	Reactive groups: 0

Topological Properties
Globularity: 0.0777636	Sterimol/B1: 2.79597	Sterimol/B2: 3.25864	Sterimol/B3: 3.4752
Sterimol/B4: 3.5183	Sterimol/L: 13.4556

Surface and Volume Properties
Accessible surface: 407.484	Positive charged surface: 341.801	Negative charged surface: 65.6825	Volume: 178.125
Hydrophobic surface: 293.384	Hydrophilic surface: 114.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.