MMsINC Database Search


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MMsINC code: MMs02521366

Type: Neutral
Formula: C₈H₁₁N₃O₃

SMILES:

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

InChI:

InChI=1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6212 kcal/mol

Physical Properties
Molecular Weight: 197.194 g/mol	logS: -0.35282	SlogP: -0.45853	Reactive groups: 0

Topological Properties
Globularity: 0.0915315	Sterimol/B1: 2.29333	Sterimol/B2: 3.11077	Sterimol/B3: 3.39086
Sterimol/B4: 7.65072	Sterimol/L: 10.7367

Surface and Volume Properties
Accessible surface: 396.816	Positive charged surface: 271.027	Negative charged surface: 125.789	Volume: 177.125
Hydrophobic surface: 209.444	Hydrophilic surface: 187.372

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.