MMsINC Database Search


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MMsINC code: MMs03906462

Type: Neutral
Formula: C₁₃H₁₉N₆O₄+

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NC=[N+](C)C)c2nc1

InChI:

InChI=1/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/p+1/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3699 kcal/mol

Physical Properties
Molecular Weight: 323.333 g/mol	logS: -1.30456	SlogP: -1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0408175	Sterimol/B1: 2.54733	Sterimol/B2: 3.09835	Sterimol/B3: 3.55376
Sterimol/B4: 7.32381	Sterimol/L: 16.512

Surface and Volume Properties
Accessible surface: 554.701	Positive charged surface: 473.467	Negative charged surface: 81.2333	Volume: 283.875
Hydrophobic surface: 266.687	Hydrophilic surface: 288.014

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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.