MMsINC Database Search


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MMsINC code: MMs03524999

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1C(CO)C(O)CC1N1C(=NC(=NC1=O)N)C

InChI:

InChI=1/C9H14N4O4/c1-4-11-8(10)12-9(16)13(4)7-2-5(15)6(3-14)17-7/h5-7,14-15H,2-3H2,1H3,(H2,10,12,16)/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4252 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.74955	SlogP: -1.3767	Reactive groups: 0

Topological Properties
Globularity: 0.180866	Sterimol/B1: 2.08498	Sterimol/B2: 3.81459	Sterimol/B3: 4.54681
Sterimol/B4: 6.25749	Sterimol/L: 12.9023

Surface and Volume Properties
Accessible surface: 437.457	Positive charged surface: 309.072	Negative charged surface: 128.385	Volume: 208.5
Hydrophobic surface: 175.345	Hydrophilic surface: 262.112

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.