MMsINC Database Search


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MMsINC code: MMs00484336

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2211 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: -0.35216	SlogP: -0.28683	Reactive groups: 0

Topological Properties
Globularity: 0.114364	Sterimol/B1: 2.33271	Sterimol/B2: 3.30922	Sterimol/B3: 3.56174
Sterimol/B4: 6.00105	Sterimol/L: 12.2471

Surface and Volume Properties
Accessible surface: 401.583	Positive charged surface: 333.347	Negative charged surface: 68.2357	Volume: 179.75
Hydrophobic surface: 293.723	Hydrophilic surface: 107.86

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00484337
BACHEM-ZINC02567638