MMsINC Database Search


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MMsINC code: MMs02426855

Type: Neutral
Formula: C₁₀H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C10H16N4O5/c11-5-1-2-14(10(18)13-5)9-6(12)8(17)7(16)4(3-15)19-9/h1-2,4,6-9,15-17H,3,12H2,(H2,11,13,18)/t4-,6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.394 kcal/mol

Physical Properties
Molecular Weight: 272.261 g/mol	logS: 0.23623	SlogP: -2.9408	Reactive groups: 0

Topological Properties
Globularity: 0.218716	Sterimol/B1: 2.96995	Sterimol/B2: 4.44825	Sterimol/B3: 4.56967
Sterimol/B4: 5.79179	Sterimol/L: 11.7533

Surface and Volume Properties
Accessible surface: 439.474	Positive charged surface: 317.997	Negative charged surface: 121.478	Volume: 227.625
Hydrophobic surface: 135.595	Hydrophilic surface: 303.879

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.