MMsINC Database Search


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MMsINC code: MMs03318529

Type: Neutral
Formula: C₁₀H₁₂N₆O₅

SMILES:

O1C(CO)C(O)CC1n1c2nc([N+](=O)[O-])nc(N)c2nc1

InChI:

InChI=1/C10H12N6O5/c11-8-7-9(14-10(13-8)16(19)20)15(3-12-7)6-1-4(18)5(2-17)21-6/h3-6,17-18H,1-2H2,(H2,11,13,14)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.426 kcal/mol

Physical Properties
Molecular Weight: 296.243 g/mol	logS: -2.75896	SlogP: -0.9471	Reactive groups: 0

Topological Properties
Globularity: 0.060153	Sterimol/B1: 2.93371	Sterimol/B2: 2.97205	Sterimol/B3: 3.65312
Sterimol/B4: 6.66137	Sterimol/L: 13.9984

Surface and Volume Properties
Accessible surface: 477.169	Positive charged surface: 305.986	Negative charged surface: 171.183	Volume: 234.5
Hydrophobic surface: 151.264	Hydrophilic surface: 325.905

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.