MMsINC Database Search


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MMsINC code: MMs00915183

Type: Ionized
Formula: C₁₄H₁₂N₅O₂S-

SMILES:

S(CC(=O)[O-])c1nc2c(ncnc2N)n1Cc1ccccc1

InChI:

InChI=1/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2972 kcal/mol

Physical Properties
Molecular Weight: 314.349 g/mol	logS: -5.04542	SlogP: 0.5652	Reactive groups: 0

Topological Properties
Globularity: 0.140441	Sterimol/B1: 2.20835	Sterimol/B2: 4.92094	Sterimol/B3: 5.09764
Sterimol/B4: 7.28889	Sterimol/L: 12.8184

Surface and Volume Properties
Accessible surface: 530.313	Positive charged surface: 312.085	Negative charged surface: 218.228	Volume: 275.25
Hydrophobic surface: 260.455	Hydrophilic surface: 269.858

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

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Parent related molecule:

MMs00915182
CHEMDIV-ZINC03656495