MMsINC Database Search


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MMsINC code: MMs02493264

Type: Neutral
Formula: C₁₆H₁₆N₆S

SMILES:

S=C(NCc1ccccc1)N\N=C(/C)\c1[nH]c2ncccc2n1

InChI:

InChI=1/C16H16N6S/c1-11(14-19-13-8-5-9-17-15(13)20-14)21-22-16(23)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,17,19,20)(H2,18,22,23)/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3899 kcal/mol

Physical Properties
Molecular Weight: 324.412 g/mol	logS: -4.95104	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.042753	Sterimol/B1: 2.04009	Sterimol/B2: 3.27847	Sterimol/B3: 4.15635
Sterimol/B4: 8.39926	Sterimol/L: 18.4039

Surface and Volume Properties
Accessible surface: 601.908	Positive charged surface: 358.922	Negative charged surface: 242.986	Volume: 308.5
Hydrophobic surface: 438.752	Hydrophilic surface: 163.156

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.