MMsINC Database Search


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MMsINC code: MMs03906458

Type: Neutral
Formula: C₁₃H₁₉N₆O₃+

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(NC=[N+](C)C)c2nc1

InChI:

InChI=1/C13H18N6O3/c1-18(2)6-17-12-11-13(15-5-14-12)19(7-16-11)10-3-8(21)9(4-20)22-10/h5-10,20-21H,3-4H2,1-2H3/p+1/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4106 kcal/mol

Physical Properties
Molecular Weight: 307.334 g/mol	logS: -1.70887	SlogP: -0.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0354327	Sterimol/B1: 2.54714	Sterimol/B2: 3.23171	Sterimol/B3: 3.37671
Sterimol/B4: 7.34426	Sterimol/L: 16.5271

Surface and Volume Properties
Accessible surface: 547.746	Positive charged surface: 469.713	Negative charged surface: 78.0329	Volume: 280
Hydrophobic surface: 289.864	Hydrophilic surface: 257.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.