MMsINC Database Search


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MMsINC code: MMs03781544

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(CN=[N+]=[N-])CO)C

InChI:

InChI=1/C10H15N5O4/c1-6-4-15(10(18)13-9(6)17)7(2)19-8(5-16)3-12-14-11/h4,7-8,16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0306 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -0.63817	SlogP: 0.4758	Reactive groups: 1

Topological Properties
Globularity: 0.260267	Sterimol/B1: 2.28948	Sterimol/B2: 4.44184	Sterimol/B3: 5.64575
Sterimol/B4: 6.34896	Sterimol/L: 12.6749

Surface and Volume Properties
Accessible surface: 467.187	Positive charged surface: 286.795	Negative charged surface: 180.392	Volume: 233.25
Hydrophobic surface: 244.021	Hydrophilic surface: 223.166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.