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NCID-ZINC01602921

MMsINC code: MMs02255672

Type: Ionized
Formula: C₁₆H₁₅N₅O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2nc(ncc2)N)cc1

InChI:

InChI=1/C16H17N5O5/c17-16-18-8-7-12(21-16)19-10-3-1-9(2-4-10)14(24)20-11(15(25)26)5-6-13(22)23/h1-4,7-8,11H,5-6H2,(H,20,24)(H,22,23)(H,25,26)(H3,17,18,19,21)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1915 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.326 g/mol	logS: -3.28434	SlogP: -1.8192	Reactive groups: 0

Topological Properties
Globularity: 0.0955848	Sterimol/B1: 2.37623	Sterimol/B2: 3.77129	Sterimol/B3: 6.11269
Sterimol/B4: 7.72623	Sterimol/L: 16.235

Surface and Volume Properties
Accessible surface: 603.606	Positive charged surface: 335.442	Negative charged surface: 268.164	Volume: 312.75
Hydrophobic surface: 263.61	Hydrophilic surface: 339.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02255671
NCID-ZINC01602921