MMsINC Database Search


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MMsINC code: MMs00397474

Type: Tautomer
Formula: C₁₆H₁₇N₅S

SMILES:

s1nc(c2ncnc(N3CCN(CC3)C)c12)-c1ccccc1

InChI:

InChI=1/C16H17N5S/c1-20-7-9-21(10-8-20)16-15-14(17-11-18-16)13(19-22-15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.677 kcal/mol

Physical Properties
Molecular Weight: 311.413 g/mol	logS: -3.48525	SlogP: 2.5051	Reactive groups: 0

Topological Properties
Globularity: 0.0308253	Sterimol/B1: 2.77047	Sterimol/B2: 3.43723	Sterimol/B3: 3.5333
Sterimol/B4: 5.59181	Sterimol/L: 17.6094

Surface and Volume Properties
Accessible surface: 541.768	Positive charged surface: 427.753	Negative charged surface: 114.014	Volume: 291
Hydrophobic surface: 451.31	Hydrophilic surface: 90.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00397473
ASINEX-ZINC04894913