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NCID-ZINC05723154

MMsINC code: MMs02489861

Type: Neutral
Formula: C₁₂H₁₈N₅O₆+

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2[n+](c1)CCO)N

InChI:

InChI=1/C12H17N5O6/c13-12-14-9-6(10(22)15-12)16(1-2-18)4-17(9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,18-21H,1-3H2,(H2-,13,14,15,22)/p+1/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1979 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.305 g/mol	logS: -0.33274	SlogP: -3.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0821791	Sterimol/B1: 3.26413	Sterimol/B2: 3.34055	Sterimol/B3: 5.53686
Sterimol/B4: 6.54157	Sterimol/L: 12.3908

Surface and Volume Properties
Accessible surface: 525.497	Positive charged surface: 413.4	Negative charged surface: 112.097	Volume: 274.25
Hydrophobic surface: 160.148	Hydrophilic surface: 365.349

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 2
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02489862
NCID-ZINC05723154