MMsINC Database Search


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MMsINC code: MMs03533536

Type: Neutral
Formula: C₉H₁₂N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C)NCC(O)=O)C

InChI:

InChI=1/C9H11N5O4/c1-13-5-6(11-8(13)10-3-4(15)16)14(2)9(18)12-7(5)17/h3H2,1-2H3,(H3,10,11,12,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.131 kcal/mol

Physical Properties
Molecular Weight: 254.226 g/mol	logS: -1.16397	SlogP: -1.0055	Reactive groups: 0

Topological Properties
Globularity: 0.0178092	Sterimol/B1: 1.969	Sterimol/B2: 2.37595	Sterimol/B3: 2.51311
Sterimol/B4: 7.46372	Sterimol/L: 13.9848

Surface and Volume Properties
Accessible surface: 443.959	Positive charged surface: 329.287	Negative charged surface: 114.672	Volume: 212.875
Hydrophobic surface: 152.885	Hydrophilic surface: 291.074

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

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

MMs03533537
PUBCHEM-ZINC06083324