MMsINC Database Search


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MMsINC code: MMs03142708

Type: Ionized
Formula: C₁₄H₁₅N₄O₄+

SMILES:

O=C1c2n3c(C4[NH2+]C4C3)c(c2C(=O)C(=N)C1C)COC(=O)N

InChI:

InChI=1/C14H14N4O4/c1-4-8(15)13(20)7-5(3-22-14(16)21)10-9-6(17-9)2-18(10)11(7)12(4)19/h4,6,9,15,17H,2-3H2,1H3,(H2,16,21)/p+1/b15-8-/t4-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7003 kcal/mol

Physical Properties
Molecular Weight: 303.298 g/mol	logS: -1.74514	SlogP: -0.25313	Reactive groups: 1

Topological Properties
Globularity: 0.106429	Sterimol/B1: 2.39652	Sterimol/B2: 3.99839	Sterimol/B3: 4.40211
Sterimol/B4: 6.78272	Sterimol/L: 13.1041

Surface and Volume Properties
Accessible surface: 509.791	Positive charged surface: 355.964	Negative charged surface: 153.827	Volume: 264.75
Hydrophobic surface: 177.971	Hydrophilic surface: 331.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03142707
PUBCHEM-ZINC04621821