MMsINC Database Search


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MMsINC code: MMs03779678

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

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

InChI:

InChI=1/C11H15N5O5/c1-5-3-16(11(20)13-10(5)19)8-2-6(14-15-12)9(21-8)7(18)4-17/h3,6-9,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5703 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.45903	SlogP: -0.4109	Reactive groups: 1

Topological Properties
Globularity: 0.113572	Sterimol/B1: 2.80483	Sterimol/B2: 2.99147	Sterimol/B3: 4.20657
Sterimol/B4: 7.9076	Sterimol/L: 12.2074

Surface and Volume Properties
Accessible surface: 485.385	Positive charged surface: 290.425	Negative charged surface: 194.961	Volume: 246.75
Hydrophobic surface: 205.366	Hydrophilic surface: 280.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.