MMsINC Database Search


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MMsINC code: MMs03724960

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-2-6-4-16(11(19)13-10(6)18)9-3-7(14-15-12)8(5-17)20-9/h4,7-9,17H,2-3,5H2,1H3,(H,13,18,19)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1656 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.17679	SlogP: 0.6183	Reactive groups: 1

Topological Properties
Globularity: 0.130161	Sterimol/B1: 2.57776	Sterimol/B2: 4.06126	Sterimol/B3: 5.14462
Sterimol/B4: 6.37829	Sterimol/L: 13.6675

Surface and Volume Properties
Accessible surface: 489.427	Positive charged surface: 295.095	Negative charged surface: 194.332	Volume: 242.875
Hydrophobic surface: 224.73	Hydrophilic surface: 264.697

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.