MMsINC Database Search


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MMsINC code: MMs03205261

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1C(CO)C(O)CC1n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H14N4O4/c10-8-7(9(11)16)12-3-13(8)6-1-4(15)5(2-14)17-6/h3-6,14-15H,1-2,10H2,(H2,11,16)/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3858 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.28919	SlogP: -1.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0825534	Sterimol/B1: 2.49806	Sterimol/B2: 2.96595	Sterimol/B3: 3.3545
Sterimol/B4: 5.22286	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 435.813	Positive charged surface: 323.745	Negative charged surface: 112.068	Volume: 208.875
Hydrophobic surface: 165.68	Hydrophilic surface: 270.133

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.