MMsINC Database Search


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MMsINC code: MMs03781509

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C10H15N5O4/c1-6-3-15(10(18)12-9(6)17)5-19-8(4-16)7(2)13-14-11/h3,7-8,16H,4-5H2,1-2H3,(H,12,17,18)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9296 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -0.46294	SlogP: 0.4758	Reactive groups: 1

Topological Properties
Globularity: 0.270491	Sterimol/B1: 2.0483	Sterimol/B2: 4.0256	Sterimol/B3: 4.97011
Sterimol/B4: 6.72662	Sterimol/L: 12.3303

Surface and Volume Properties
Accessible surface: 473.948	Positive charged surface: 277.637	Negative charged surface: 196.31	Volume: 234.875
Hydrophobic surface: 206.82	Hydrophilic surface: 267.128

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.