MMsINC Database Search


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MMsINC code: MMs03288316

Type: Neutral
Formula: C₉H₁₄N₄O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1[nH]c(nc1)N)C

InChI:

InChI=1/C9H14N4O3/c1-5(14)12-7(8(15)16-2)3-6-4-11-9(10)13-6/h4,7H,3H2,1-2H3,(H,12,14)(H3,10,11,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5211 kcal/mol

Physical Properties
Molecular Weight: 226.236 g/mol	logS: -1.08777	SlogP: -0.78793	Reactive groups: 0

Topological Properties
Globularity: 0.0726517	Sterimol/B1: 2.02028	Sterimol/B2: 2.73643	Sterimol/B3: 3.28171
Sterimol/B4: 8.28927	Sterimol/L: 13.0336

Surface and Volume Properties
Accessible surface: 438.317	Positive charged surface: 339.141	Negative charged surface: 99.1757	Volume: 208.375
Hydrophobic surface: 243.148	Hydrophilic surface: 195.169

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.