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MMsINC code: MMs02392252

Type: Neutral
Formula: C₈H₉N₇O₂S

SMILES:

S(N=Nc1[nH]c2ncnc(N)c2n1)CCC(O)=O

InChI:

InChI=1/C8H9N7O2S/c9-6-5-7(11-3-10-6)13-8(12-5)14-15-18-2-1-4(16)17/h3H,1-2H2,(H,16,17)(H3,9,10,11,12,13)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7599 kcal/mol

Physical Properties
Molecular Weight: 267.273 g/mol	logS: -3.15632	SlogP: 1.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0309587	Sterimol/B1: 2.64851	Sterimol/B2: 3.29303	Sterimol/B3: 4.4677
Sterimol/B4: 4.73604	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 478.678	Positive charged surface: 310.968	Negative charged surface: 167.71	Volume: 215.125
Hydrophobic surface: 176.916	Hydrophilic surface: 301.762

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02392253
NCID-ZINC04627954