MMsINC Database Search


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MMsINC code: MMs02276827

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

O=C1N(C)C(=O)CN(C1)CC(=O)NC

InChI:

InChI=1/C8H13N3O3/c1-9-6(12)3-11-4-7(13)10(2)8(14)5-11/h3-5H2,1-2H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3245 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: -0.26373	SlogP: -1.967	Reactive groups: 0

Topological Properties
Globularity: 0.0570002	Sterimol/B1: 2.54852	Sterimol/B2: 3.28002	Sterimol/B3: 3.67146
Sterimol/B4: 4.62169	Sterimol/L: 13.2651

Surface and Volume Properties
Accessible surface: 393.229	Positive charged surface: 313.804	Negative charged surface: 79.4255	Volume: 182.75
Hydrophobic surface: 261.293	Hydrophilic surface: 131.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.