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NCID-ZINC04627980

MMsINC code: MMs02392256

Type: Neutral
Formula: C₁₈H₁₇N₇O₆

SMILES:

O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CC(O)=O)C(O)=O)N

InChI:

InChI=1/C18H17N7O6/c19-18-24-14-13(16(29)25-18)22-10(7-21-14)6-20-9-3-1-8(2-4-9)15(28)23-11(17(30)31)5-12(26)27/h1-4,7,11,20H,5-6H2,(H,23,28)(H,26,27)(H,30,31)(H3,19,21,24,25,29)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.377 g/mol	logS: -1.82357	SlogP: -0.2976	Reactive groups: 0

Topological Properties
Globularity: 0.0348991	Sterimol/B1: 2.34439	Sterimol/B2: 2.66031	Sterimol/B3: 5.2831
Sterimol/B4: 6.95279	Sterimol/L: 21.6459

Surface and Volume Properties
Accessible surface: 684.9	Positive charged surface: 420.763	Negative charged surface: 264.136	Volume: 356.625
Hydrophobic surface: 243.8	Hydrophilic surface: 441.1

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02392257
NCID-ZINC04627980