MMsINC Database Search


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MMsINC code: MMs02460201

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C10H13N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4102 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.66157	SlogP: 0.2282	Reactive groups: 1

Topological Properties
Globularity: 0.155647	Sterimol/B1: 2.43059	Sterimol/B2: 5.0167	Sterimol/B3: 5.15399
Sterimol/B4: 5.40953	Sterimol/L: 12.8922

Surface and Volume Properties
Accessible surface: 466.357	Positive charged surface: 269.177	Negative charged surface: 197.18	Volume: 225.5
Hydrophobic surface: 220.572	Hydrophilic surface: 245.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.