MMsINC Database Search


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MMsINC code: MMs00482419

Type: Neutral
Formula: C₉H₁₄N₄O₃

SMILES:

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

InChI:

InChI=1/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6338 kcal/mol

Physical Properties
Molecular Weight: 226.236 g/mol	logS: -0.36403	SlogP: -1.13123	Reactive groups: 0

Topological Properties
Globularity: 0.0766755	Sterimol/B1: 2.75808	Sterimol/B2: 3.1323	Sterimol/B3: 4.15008
Sterimol/B4: 4.98037	Sterimol/L: 13.9834

Surface and Volume Properties
Accessible surface: 442.448	Positive charged surface: 310.046	Negative charged surface: 132.403	Volume: 207.25
Hydrophobic surface: 187.489	Hydrophilic surface: 254.959

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: no related molecules available.