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MMsINC code: MMs03924869

Type: Ionized
Formula: C₇H₁₁N₄O₅-

SMILES:

O=C([O-])C(NC=O)CCCC(N[N+](=O)[O-])=N

InChI:

InChI=1/C7H12N4O5/c8-6(10-11(15)16)3-1-2-5(7(13)14)9-4-12/h4-5H,1-3H2,(H2,8,10)(H,9,12)(H,13,14)/p-1/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.704123 kcal/mol

Physical Properties
Molecular Weight: 231.188 g/mol	logS: -1.4471	SlogP: -2.22023	Reactive groups: 1

Topological Properties
Globularity: 0.101605	Sterimol/B1: 3.11912	Sterimol/B2: 3.2076	Sterimol/B3: 3.40496
Sterimol/B4: 5.18237	Sterimol/L: 12.7233

Surface and Volume Properties
Accessible surface: 423.026	Positive charged surface: 212.601	Negative charged surface: 210.424	Volume: 190.375
Hydrophobic surface: 107.176	Hydrophilic surface: 315.85

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03924868
SIAL-ZINC04763063