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MMsINC code: MMs02504864

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(CO)C(=O)NC1=O

InChI:

InChI=1/C10H13N5O5/c11-14-13-6-1-8(20-7(6)4-17)15-2-5(3-16)9(18)12-10(15)19/h2,6-8,16-17H,1,3-4H2,(H,12,18,19)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9785 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.45167	SlogP: -0.7994	Reactive groups: 1

Topological Properties
Globularity: 0.159184	Sterimol/B1: 3.0601	Sterimol/B2: 4.67238	Sterimol/B3: 4.73924
Sterimol/B4: 5.45796	Sterimol/L: 12.6625

Surface and Volume Properties
Accessible surface: 474.795	Positive charged surface: 288.819	Negative charged surface: 185.976	Volume: 232.5
Hydrophobic surface: 174.328	Hydrophilic surface: 300.467

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.