MMsINC Database Search


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MMsINC code: MMs03524881

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C9H13N5O4/c1-6-3-14(9(17)12-8(6)16)5-18-7(4-15)2-11-13-10/h3,7,15H,2,4-5H2,1H3,(H,12,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4727 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.13573	SlogP: 0.0873	Reactive groups: 1

Topological Properties
Globularity: 0.276374	Sterimol/B1: 2.05613	Sterimol/B2: 3.43578	Sterimol/B3: 6.28091
Sterimol/B4: 6.62124	Sterimol/L: 12.2664

Surface and Volume Properties
Accessible surface: 456.269	Positive charged surface: 272.051	Negative charged surface: 184.218	Volume: 217.5
Hydrophobic surface: 202.707	Hydrophilic surface: 253.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.