MMsINC Database Search


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MMsINC code: MMs02441225

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(CO)C(O)CC1n1nnc2c1N=CNC2=O

InChI:

InChI=1/C9H11N5O4/c15-2-5-4(16)1-6(18-5)14-8-7(12-13-14)9(17)11-3-10-8/h3-6,15-16H,1-2H2,(H,10,11,17)/t4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1555 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -0.37112	SlogP: -1.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0898598	Sterimol/B1: 2.21517	Sterimol/B2: 3.4654	Sterimol/B3: 4.42387
Sterimol/B4: 4.63623	Sterimol/L: 13.3154

Surface and Volume Properties
Accessible surface: 438.66	Positive charged surface: 284.528	Negative charged surface: 154.131	Volume: 205.75
Hydrophobic surface: 162.377	Hydrophilic surface: 276.283

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.