MMsINC Database Search


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MMsINC code: MMs02509401

Type: Ionized
Formula: C₁₁H₁₆N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)C=1NCC(O)CN=1

InChI:

InChI=1/C11H16N5O5/c17-3-6-7(19)8(20)11(21-6)16-4-14-10(15-16)9-12-1-5(18)2-13-9/h4-8,11,17-19H,1-3H2,(H,12,13)/q-1/t6-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5595 kcal/mol

Physical Properties
Molecular Weight: 298.279 g/mol	logS: 0.46748	SlogP: -2.866	Reactive groups: 0

Topological Properties
Globularity: 0.0633687	Sterimol/B1: 2.3987	Sterimol/B2: 2.42956	Sterimol/B3: 4.49538
Sterimol/B4: 6.59349	Sterimol/L: 15.2571

Surface and Volume Properties
Accessible surface: 515.191	Positive charged surface: 375.156	Negative charged surface: 140.034	Volume: 253
Hydrophobic surface: 267.07	Hydrophilic surface: 248.121

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02509400
NCID-ZINC05883179