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MMsINC code: MMs00483246

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4498 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: -0.60379	SlogP: -0.15743	Reactive groups: 0

Topological Properties
Globularity: 0.0799629	Sterimol/B1: 2.25254	Sterimol/B2: 3.02514	Sterimol/B3: 3.28202
Sterimol/B4: 5.04792	Sterimol/L: 13.6175

Surface and Volume Properties
Accessible surface: 411.288	Positive charged surface: 315.901	Negative charged surface: 95.3873	Volume: 178.5
Hydrophobic surface: 238.105	Hydrophilic surface: 173.183

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

MMs00483247
BACHEM-ZINC02510045