MMsINC Database Search


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MMsINC code: MMs02327430

Type: Ionized
Formula: C₉H₉N₄O₂S-

SMILES:

S=C1N=CNc2n(cnc12)CCCC(=O)[O-]

InChI:

InChI=1/C9H10N4O2S/c14-6(15)2-1-3-13-5-12-7-8(13)10-4-11-9(7)16/h4-5H,1-3H2,(H,14,15)(H,10,11,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.932 kcal/mol

Physical Properties
Molecular Weight: 237.263 g/mol	logS: -2.6434	SlogP: -0.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0767336	Sterimol/B1: 2.57256	Sterimol/B2: 2.96526	Sterimol/B3: 3.8858
Sterimol/B4: 6.46027	Sterimol/L: 14.6933

Surface and Volume Properties
Accessible surface: 427.102	Positive charged surface: 235.73	Negative charged surface: 191.372	Volume: 201.625
Hydrophobic surface: 168.358	Hydrophilic surface: 258.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02327429
NCID-ZINC01696710