MMsINC Database Search


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MMsINC code: MMs02820134

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2144 kcal/mol

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

Topological Properties
Globularity: 0.070582	Sterimol/B1: 2.13209	Sterimol/B2: 2.82413	Sterimol/B3: 3.15793
Sterimol/B4: 7.93891	Sterimol/L: 13.3843

Surface and Volume Properties
Accessible surface: 439.384	Positive charged surface: 344.301	Negative charged surface: 95.0829	Volume: 207.625
Hydrophobic surface: 255.846	Hydrophilic surface: 183.538

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.