MMsINC Database Search


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MMsINC code: MMs03384236

Type: Neutral
Formula: C₁₀H₁₅N₅O₄

SMILES:

O=C1NC(=O)N(C=C1C)C(OCCO)CCN=[N+]=[N-]

InChI:

InChI=1/C10H15N5O4/c1-7-6-15(10(18)13-9(7)17)8(19-5-4-16)2-3-12-14-11/h6,8,16H,2-5H2,1H3,(H,13,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2679 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: -0.51273	SlogP: 0.4774	Reactive groups: 1

Topological Properties
Globularity: 0.206042	Sterimol/B1: 2.33734	Sterimol/B2: 4.11054	Sterimol/B3: 5.30378
Sterimol/B4: 6.18096	Sterimol/L: 13.9487

Surface and Volume Properties
Accessible surface: 494.332	Positive charged surface: 308.791	Negative charged surface: 185.542	Volume: 237.125
Hydrophobic surface: 251.96	Hydrophilic surface: 242.372

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.