MMsINC Database Search


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MMsINC code: MMs03463590

Type: Ionized
Formula: C₁₀H₁₄N₅O₄-

SMILES:

O=C1N(C)C(=NC(N)=C1N=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C10H15N5O4/c1-4(2)5(9(17)18)12-10-13-7(11)6(14-19)8(16)15(10)3/h4-5H,11H2,1-3H3,(H,12,13)(H,17,18)/p-1/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2728 kcal/mol

Physical Properties
Molecular Weight: 268.253 g/mol	logS: -1.92796	SlogP: -1.9273	Reactive groups: 0

Topological Properties
Globularity: 0.121409	Sterimol/B1: 3.00834	Sterimol/B2: 3.81889	Sterimol/B3: 3.84529
Sterimol/B4: 6.48866	Sterimol/L: 12.542

Surface and Volume Properties
Accessible surface: 457.37	Positive charged surface: 271.763	Negative charged surface: 185.607	Volume: 231.625
Hydrophobic surface: 227.018	Hydrophilic surface: 230.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03463589
PUBCHEM-ZINC05963234