MMsINC Database Search


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MMsINC code: MMs03032297

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

OC(=O)C(NC(C#N)C)CCC(=O)N

InChI:

InChI=1/C8H13N3O3/c1-5(4-9)11-6(8(13)14)2-3-7(10)12/h5-6,11H,2-3H2,1H3,(H2,10,12)(H,13,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9793 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: -0.42015	SlogP: -0.793216	Reactive groups: 0

Topological Properties
Globularity: 0.0649495	Sterimol/B1: 2.71914	Sterimol/B2: 2.86448	Sterimol/B3: 5.14693
Sterimol/B4: 5.57067	Sterimol/L: 12.1516

Surface and Volume Properties
Accessible surface: 404.629	Positive charged surface: 253.52	Negative charged surface: 151.108	Volume: 183.75
Hydrophobic surface: 120.253	Hydrophilic surface: 284.376

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03032298
PUBCHEM-ZINC03643749