MMsINC Database Search


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MMsINC code: MMs03779515

Type: Neutral
Formula: C₁₀H₁₃N₅O₃S

SMILES:

S1C(N2C=C(C)C(=O)NC2=O)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C10H13N5O3S/c1-5-3-15(10(18)12-8(5)17)9-7(13-14-11)2-6(4-16)19-9/h3,6-7,9,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6859 kcal/mol

Physical Properties
Molecular Weight: 283.312 g/mol	logS: -1.51081	SlogP: 0.9448	Reactive groups: 1

Topological Properties
Globularity: 0.128189	Sterimol/B1: 2.56055	Sterimol/B2: 3.66202	Sterimol/B3: 4.61301
Sterimol/B4: 5.5715	Sterimol/L: 14.1131

Surface and Volume Properties
Accessible surface: 473.24	Positive charged surface: 263.62	Negative charged surface: 209.62	Volume: 235.5
Hydrophobic surface: 210.896	Hydrophilic surface: 262.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.